2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one

C12H12ClN5O3 — CID 135489101

IUPAC2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12ClN5O3/c13-7-3-1-6(2-4-7)8(5-18(20)21)9-10(14)16-12(15)17-11(9)19/h1-4,8H,5H2,(H5,14,15,16,17,19)
InChIKeyXXDAXGPAWJWOMQ-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.00
Rot. Bonds4

About 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one

2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one (PubChem CID 135489101) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one
PubChem CID135489101
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12ClN5O3/c13-7-3-1-6(2-4-7)8(5-18(20)21)9-10(14)16-12(15)17-11(9)19/h1-4,8H,5H2,(H5,14,15,16,17,19)
InChIKeyXXDAXGPAWJWOMQ-UHFFFAOYSA-N
XLogP1.00
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
CID 7095446
4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid
CID 135710988
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 177380622
2,4-diamino-5-[1-(2,4-dichlorophenyl)ethyl]-1H-pyrimidin-6-one
CID 135453972
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate
CID 135440348
5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 155127183
2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 5004056
4-[1-(4-fluorophenyl)-2-nitroethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 102501700
methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate
CID 155127197
[1-(4-chlorophenyl)-2-nitroethyl] nitrate
CID 10562404
(2-nitro-1-phenylethyl)benzene
CID 11521460

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one (CID 135489101) is 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one is Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one?
The InChIKey is XXDAXGPAWJWOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c13-7-3-1-6(2-4-7)8(5-18(20)21)9-10(14)16-12(15)17-11(9)19/h1-4,8H,5H2,(H5,14,15,16,17,19).
What are the key properties of 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one has a molecular weight of 309.71 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135489101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).