4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine

C16H20ClN5O2 — CID 23491848

IUPAC4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H20ClN5O2/c1-3-4-9-21(2)16-14(22(23)24)15(19-11-20-16)18-10-12-7-5-6-8-13(12)17/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19,20)
InChIKeyKCUMHRIJBFXRHB-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.89
Rot. Bonds8

About 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 23491848) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID23491848
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCN(C)c1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H20ClN5O2/c1-3-4-9-21(2)16-14(22(23)24)15(19-11-20-16)18-10-12-7-5-6-8-13(12)17/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19,20)
InChIKeyKCUMHRIJBFXRHB-UHFFFAOYSA-N
XLogP3.89
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.89
H-Bond Donors ≤ 51
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-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491728
N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80898821
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
4-N-butyl-4-N-methyl-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23491754
4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22533029
4-N-butyl-4-N-methyl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23491748
4-N-butyl-4-N-methyl-6-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 23491719
4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491846
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526145
N'-[6-[butyl(methyl)amino]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23491801

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 23491848) is 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine is CCCCN(C)c1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is KCUMHRIJBFXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-3-4-9-21(2)16-14(22(23)24)15(19-11-20-16)18-10-12-7-5-6-8-13(12)17/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19,20).
What are the key properties of 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 349.82 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23491848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).