2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one

C18H21ClN4O2 — CID 135527144

IUPAC2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1CCCNc1ccc(/C=C/C(=O)CCl)cc1
InChIInChI=1S/C18H21ClN4O2/c1-12-16(17(25)23-18(20)22-12)3-2-10-21-14-7-4-13(5-8-14)6-9-15(24)11-19/h4-9,21H,2-3,10-11H2,1H3,(H3,20,22,23,25)/b9-6+
InChIKeyVOULAGCYJDNJNZ-RMKNXTFCSA-N
MW360.85 g/mol
LogP2.53
Rot. Bonds8

About 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one

2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135527144) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135527144
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1CCCNc1ccc(/C=C/C(=O)CCl)cc1
InChIInChI=1S/C18H21ClN4O2/c1-12-16(17(25)23-18(20)22-12)3-2-10-21-14-7-4-13(5-8-14)6-9-15(24)11-19/h4-9,21H,2-3,10-11H2,1H3,(H3,20,22,23,25)/b9-6+
InChIKeyVOULAGCYJDNJNZ-RMKNXTFCSA-N
XLogP2.53
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one (CID 135527144) is 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one is Cc1nc(N)[nH]c(=O)c1CCCNc1ccc(/C=C/C(=O)CCl)cc1.
What is the InChIKey of 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VOULAGCYJDNJNZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-16(17(25)23-18(20)22-12)3-2-10-21-14-7-4-13(5-8-14)6-9-15(24)11-19/h4-9,21H,2-3,10-11H2,1H3,(H3,20,22,23,25)/b9-6+.
What are the key properties of 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one?
2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 360.85 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135527144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).