6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine

C18H24ClN5O2 — CID 23492976

IUPAC6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)CN(CC(C)C)c1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H24ClN5O2/c1-12(2)9-23(10-13(3)4)18-16(24(25)26)17(20-11-21-18)22-15-8-6-5-7-14(15)19/h5-8,11-13H,9-10H2,1-4H3,(H,20,21,22)
InChIKeyVYLZPYFCMJVZIT-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.90
Rot. Bonds8

About 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine

6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23492976) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23492976
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)CN(CC(C)C)c1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H24ClN5O2/c1-12(2)9-23(10-13(3)4)18-16(24(25)26)17(20-11-21-18)22-15-8-6-5-7-14(15)19/h5-8,11-13H,9-10H2,1-4H3,(H,20,21,22)
InChIKeyVYLZPYFCMJVZIT-UHFFFAOYSA-N
XLogP4.90
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.90
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

N,N-bis(2-methylpropyl)-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23492946
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478254
6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23484598
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22532042
2-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23483951
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775
6-N-(4-bromophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532027
6-N-(2-chlorophenyl)-4-N-cyclopentyl-5-nitropyrimidine-4,6-diamine
CID 22532107
6-N-(2-chlorophenyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22527235

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine (CID 23492976) is 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine is CC(C)CN(CC(C)C)c1ncnc(Nc2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VYLZPYFCMJVZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-12(2)9-23(10-13(3)4)18-16(24(25)26)17(20-11-21-18)22-15-8-6-5-7-14(15)19/h5-8,11-13H,9-10H2,1-4H3,(H,20,21,22).
What are the key properties of 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine?
6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 377.88 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23492976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).