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

C18H21ClN4O2 — CID 136795124

IUPAC2-amino-5-[3-[4-[(Z)-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-TWGQIWQCSA-N
MW360.85 g/mol
LogP2.53
Rot. Bonds8

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

2-amino-5-[3-[4-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136795124) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-amino-5-[3-[4-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[3-[4-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136795124
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name2-amino-5-[3-[4-[(Z)-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-TWGQIWQCSA-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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Related Compounds

2-amino-5-[3-[4-[(E)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one
CID 135527144
2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one
CID 135491140
2-amino-5-(3-anilinopropyl)-4-benzyl-1H-pyrimidin-6-one
CID 135469427
1-chloro-4-(4-methylphenyl)but-3-en-2-one
CID 77040033
2-amino-5-[3-(furan-2-ylmethylamino)propyl]-4-methyl-1H-pyrimidin-6-one;hydrochloride
CID 135539665
4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337
(E)-1-chloro-4-[4-[[2,6-diamino-5-(4-chlorophenyl)pyrimidin-4-yl]methylamino]phenyl]but-3-en-2-one
CID 5476286
4-(aminomethyl)-N-[3-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propyl]benzenesulfonamide;hydrochloride
CID 135539664
ethyl 3-[4-(14-trimethylsilyltetradecylamino)phenyl]prop-2-enoate
CID 54047966
4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
CID 135481227
2-amino-5-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propyl]-4-phenyl-1H-pyrimidin-6-one
CID 135509558
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[4-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[3-[4-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one (CID 136795124) is 2-amino-5-[3-[4-[(Z)-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-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[3-[4-[(Z)-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-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VOULAGCYJDNJNZ-TWGQIWQCSA-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-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one?
2-amino-5-[3-[4-[(Z)-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-[(Z)-4-chloro-3-oxobut-1-enyl]anilino]propyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136795124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).