2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C12H12ClN5O4 — CID 4272021

IUPAC2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2nc(Cl)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H12ClN5O4/c1-21-6-3-4-8(22-2)7(5-6)15-11-9(18(19)20)10(14)16-12(13)17-11/h3-5H,1-2H3,(H3,14,15,16,17)
InChIKeyKEZAXPDDSYJIMB-UHFFFAOYSA-N
MW325.71 g/mol
LogP2.38
Rot. Bonds5

About 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 4272021) has the molecular formula C12H12ClN5O4 and a molecular weight of 325.71 g/mol. Its IUPAC name is 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID4272021
Molecular FormulaC12H12ClN5O4
Molecular Weight325.71 g/mol
Exact Mass325.06
IUPAC Name2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2nc(Cl)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H12ClN5O4/c1-21-6-3-4-8(22-2)7(5-6)15-11-9(18(19)20)10(14)16-12(13)17-11/h3-5H,1-2H3,(H3,14,15,16,17)
InChIKeyKEZAXPDDSYJIMB-UHFFFAOYSA-N
XLogP2.38
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-N-(2,5-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
CID 4161413
2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
4-N-(2,5-dimethoxyphenyl)-2-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4872735
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2,5-dimethoxyphenyl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4,6-triamine
CID 3773330
4-(2,5-dimethoxyanilino)-5-nitro-1H-pyrimidin-6-one
CID 135678123
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
2-N-(2,5-dimethoxyphenyl)-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4918397
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
N-(2,5-dimethoxyphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23494864
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 4272021) is 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(OC)c(Nc2nc(Cl)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is KEZAXPDDSYJIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O4/c1-21-6-3-4-8(22-2)7(5-6)15-11-9(18(19)20)10(14)16-12(13)17-11/h3-5H,1-2H3,(H3,14,15,16,17).
What are the key properties of 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 325.71 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 4272021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).