6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione

C17H19ClN4O3S — CID 18124467

IUPAC6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione
SMILESC=CCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)Cc1ccc(Cl)s1
InChIInChI=1S/C17H19ClN4O3S/c1-2-7-21(8-11-5-6-13(18)26-11)9-12(23)14-15(19)22(10-3-4-10)17(25)20-16(14)24/h2,5-6,10H,1,3-4,7-9,19H2,(H,20,24,25)
InChIKeyXBQDCQRYNQQKPP-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.04
Rot. Bonds8

About 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione

6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione (PubChem CID 18124467) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione
PubChem CID18124467
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione
SMILESC=CCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)Cc1ccc(Cl)s1
InChIInChI=1S/C17H19ClN4O3S/c1-2-7-21(8-11-5-6-13(18)26-11)9-12(23)14-15(19)22(10-3-4-10)17(25)20-16(14)24/h2,5-6,10H,1,3-4,7-9,19H2,(H,20,24,25)
InChIKeyXBQDCQRYNQQKPP-UHFFFAOYSA-N
XLogP2.04
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 9115791
6-Amino-1,3-dimethyl-5-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]pyrimidine-2,4-dione
CID 17470033
6-Amino-5-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 17498853
6-Amino-1-cyclopropyl-5-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]pyrimidine-2,4-dione
CID 17557530
2-[[2-[4-Amino-1-ethyl-2,6-dioxo-3-(thiophen-2-ylmethyl)pyrimidin-5-yl]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 169167945
[2-(4-Amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718402
6-Amino-5-[2-[ethyl(thiophen-2-ylmethyl)amino]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 8718403
[2-(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718554
6-Amino-5-[2-[ethyl(thiophen-2-ylmethyl)amino]acetyl]-1-propylpyrimidine-2,4-dione
CID 8718555
[2-(4-Amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8964906
6-Amino-3-methyl-5-[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]-1-propylpyrimidine-2,4-dione
CID 8964907
[2-(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8964947

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione (CID 18124467) is 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione is C=CCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)Cc1ccc(Cl)s1.
What is the InChIKey of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
The InChIKey is XBQDCQRYNQQKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-2-7-21(8-11-5-6-13(18)26-11)9-12(23)14-15(19)22(10-3-4-10)17(25)20-16(14)24/h2,5-6,10H,1,3-4,7-9,19H2,(H,20,24,25).
What are the key properties of 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione?
6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione has a molecular weight of 394.88 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]acetyl]-1-cyclopropylpyrimidine-2,4-dione is sourced from PubChem (CID 18124467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).