2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione

2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 157430970) has the molecular formula C67H74N24O10 and a molecular weight of 1375.49 g/mol. Its IUPAC name is 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione
PubChem CID	157430970
Molecular Formula	C67H74N24O10
Molecular Weight	1375.49 g/mol
Exact Mass	1374.60
IUPAC Name	2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione
SMILES	C=CCn1cc(C)c(=O)[nH]c1=O.C=CCn1ccc(=O)[nH]c1=O.C=CCn1ccc(N)nc1=O.C=CCn1cnc2c(=O)[nH]c(N)nc21.C=CCn1cnc2c(N)ncnc21.C=Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC)n2)cc1.C=Cc1ccc(Cn2cc(C)c(=O)[nH]c2=O)cc1
InChI	InChI=1S/C15H15N5O2.C14H14N2O2.C8H9N5O.C8H9N5.C8H10N2O2.C7H9N3O.C7H8N2O2/c1-3-10-4-6-11(7-5-10)13(21)18-12-8-9-17-14(19-12)20-15(22)16-2;1-3-11-4-6-12(7-5-11)9-16-8-10(2)13(17)15-14(16)18;1-2-3-13-4-10-5-6(13)11-8(9)12-7(5)14;1-2-3-13-5-12-6-7(9)10-4-11-8(6)13;1-3-4-10-5-6(2)7(11)9-8(10)12;1-2-4-10-5-3-6(8)9-7(10)11;1-2-4-9-5-3-6(10)8-7(9)11/h3-9H,1H2,2H3,(H3,16,17,18,19,20,21,22);3-8H,1,9H2,2H3,(H,15,17,18);2,4H,1,3H2,(H3,9,11,12,14);2,4-5H,1,3H2,(H2,9,10,11);3,5H,1,4H2,2H3,(H,9,11,12);2-3,5H,1,4H2,(H2,8,9,11);2-3,5H,1,4H2,(H,8,10,11)
InChIKey	BQNKKHVOIGWSKO-UHFFFAOYSA-N
XLogP	3.91
TPSA	480.71 Å²
H-Bond Donors	10
H-Bond Acceptors	27
Rotatable Bonds	17
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.49
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione?

The IUPAC name of 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione (CID 157430970) is 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione.

What is the SMILES notation for 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione?

The canonical SMILES for 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione is C=CCn1cc(C)c(=O)[nH]c1=O.C=CCn1ccc(=O)[nH]c1=O.C=CCn1ccc(N)nc1=O.C=CCn1cnc2c(=O)[nH]c(N)nc21.C=CCn1cnc2c(N)ncnc21.C=Cc1ccc(C(=O)Nc2ccnc(NC(=O)NC)n2)cc1.C=Cc1ccc(Cn2cc(C)c(=O)[nH]c2=O)cc1.

What is the InChIKey of 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione?

The InChIKey is BQNKKHVOIGWSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2.C14H14N2O2.C8H9N5O.C8H9N5.C8H10N2O2.C7H9N3O.C7H8N2O2/c1-3-10-4-6-11(7-5-10)13(21)18-12-8-9-17-14(19-12)20-15(22)16-2;1-3-11-4-6-12(7-5-11)9-16-8-10(2)13(17)15-14(16)18;1-2-3-13-4-10-5-6(13)11-8(9)12-7(5)14;1-2-3-13-5-12-6-7(9)10-4-11-8(6)13;1-3-4-10-5-6(2)7(11)9-8(10)12;1-2-4-10-5-3-6(8)9-7(10)11;1-2-4-9-5-3-6(10)8-7(9)11/h3-9H,1H2,2H3,(H3,16,17,18,19,20,21,22);3-8H,1,9H2,2H3,(H,15,17,18);2,4H,1,3H2,(H3,9,11,12,14);2,4-5H,1,3H2,(H2,9,10,11);3,5H,1,4H2,2H3,(H,9,11,12);2-3,5H,1,4H2,(H2,8,9,11);2-3,5H,1,4H2,(H,8,10,11).

What are the key properties of 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione?

Where does this data come from?

All data for 2-amino-9-prop-2-enyl-1H-purin-6-one;4-amino-1-prop-2-enylpyrimidin-2-one;4-ethenyl-N-[2-(methylcarbamoylamino)pyrimidin-4-yl]benzamide;1-[(4-ethenylphenyl)methyl]-5-methylpyrimidine-2,4-dione;5-methyl-1-prop-2-enylpyrimidine-2,4-dione;9-prop-2-enylpurin-6-amine;1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 157430970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).