6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one

C21H21Cl2N5O — CID 126553759

IUPAC6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one
SMILESCC(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O
InChIInChI=1S/C21H21Cl2N5O/c1-14(9-15-5-3-2-4-6-15)27-13-26-18(11-21(27)29)17-10-16(22)7-8-19(17)28(25)12-20(23)24/h2-8,10-14H,9,24-25H2,1H3/b20-12-
InChIKeyMLZXVMXQQJNBEN-NDENLUEZSA-N
MW430.34 g/mol
LogP4.04
Rot. Bonds6

About 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one

6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one (PubChem CID 126553759) has the molecular formula C21H21Cl2N5O and a molecular weight of 430.34 g/mol. Its IUPAC name is 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one
PubChem CID126553759
Molecular FormulaC21H21Cl2N5O
Molecular Weight430.34 g/mol
Exact Mass429.11
IUPAC Name6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one
SMILESCC(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O
InChIInChI=1S/C21H21Cl2N5O/c1-14(9-15-5-3-2-4-6-15)27-13-26-18(11-21(27)29)17-10-16(22)7-8-19(17)28(25)12-20(23)24/h2-8,10-14H,9,24-25H2,1H3/b20-12-
InChIKeyMLZXVMXQQJNBEN-NDENLUEZSA-N
XLogP4.04
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(3-methylbutyl)-3-phenylpropanamide
CID 139515130
2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-(2-ethyl-5-methylpyrazol-3-yl)-3-phenylpropanamide
CID 139515126
acetic acid;2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide
CID 145249793
2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide
CID 139515122
ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate
CID 139515094
1-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]piperidine-4-sulfonamide
CID 139515029
6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one
CID 139515165
4-[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide
CID 153069167
2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(cyclopropylmethyl)indazol-5-yl]butanamide
CID 155468295
(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide
CID 126553642
(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 126554653
ethyl 4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzoate
CID 135300144

Frequently Asked Questions

What is the IUPAC name of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one?
The IUPAC name of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one (CID 126553759) is 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one?
The canonical SMILES for 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one is CC(Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N(N)/C=C(\N)Cl)cc1=O.
What is the InChIKey of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one?
The InChIKey is MLZXVMXQQJNBEN-NDENLUEZSA-N. The full InChI is InChI=1S/C21H21Cl2N5O/c1-14(9-15-5-3-2-4-6-15)27-13-26-18(11-21(27)29)17-10-16(22)7-8-19(17)28(25)12-20(23)24/h2-8,10-14H,9,24-25H2,1H3/b20-12-.
What are the key properties of 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one?
6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one has a molecular weight of 430.34 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-3-(1-phenylpropan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 126553759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).