6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

C14H16ClN5O2 — CID 23483919

IUPAC6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O2/c1-8(2)18-13-12(20(21)22)14(17-7-16-13)19-11-6-4-5-10(15)9(11)3/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyDDXQODRFNDFLQJ-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.91
Rot. Bonds5

About 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine

6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 23483919) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
PubChem CID23483919
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O2/c1-8(2)18-13-12(20(21)22)14(17-7-16-13)19-11-6-4-5-10(15)9(11)3/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyDDXQODRFNDFLQJ-UHFFFAOYSA-N
XLogP3.91
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.91
H-Bond Donors ≤ 52
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

4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484014
6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23495249
N-(3-chloro-2-methylphenyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23484110
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23484051
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486502
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine (CID 23483919) is 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine is Cc1c(Cl)cccc1Nc1ncnc(NC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is DDXQODRFNDFLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-8(2)18-13-12(20(21)22)14(17-7-16-13)19-11-6-4-5-10(15)9(11)3/h4-8H,1-3H3,(H2,16,17,18,19).
What are the key properties of 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine?
6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 321.77 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23483919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).