4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine

C16H22N7O2+ — CID 7479587

IUPAC4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2nc(N3CC[NH+](C)CC3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H21N7O2/c1-11-4-3-5-12(10-11)18-15-13(23(24)25)14(17)19-16(20-15)22-8-6-21(2)7-9-22/h3-5,10H,6-9H2,1-2H3,(H3,17,18,19,20)/p+1
InChIKeyWSFYSLJTOJPZGG-UHFFFAOYSA-O
MW344.40 g/mol
LogP0.35
Rot. Bonds4

About 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine

4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 7479587) has the molecular formula C16H22N7O2+ and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID7479587
Molecular FormulaC16H22N7O2+
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2nc(N3CC[NH+](C)CC3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H21N7O2/c1-11-4-3-5-12(10-11)18-15-13(23(24)25)14(17)19-16(20-15)22-8-6-21(2)7-9-22/h3-5,10H,6-9H2,1-2H3,(H3,17,18,19,20)/p+1
InChIKeyWSFYSLJTOJPZGG-UHFFFAOYSA-O
XLogP0.35
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3311464
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 7480535
4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7473940
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 25352579
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
4-N-(4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3799139
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 7461205
6-(4-benzylpiperazin-4-ium-1-yl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidin-4-amine
CID 7560047
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine (CID 7479587) is 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine is Cc1cccc(Nc2nc(N3CC[NH+](C)CC3)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is WSFYSLJTOJPZGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N7O2/c1-11-4-3-5-12(10-11)18-15-13(23(24)25)14(17)19-16(20-15)22-8-6-21(2)7-9-22/h3-5,10H,6-9H2,1-2H3,(H3,17,18,19,20)/p+1.
What are the key properties of 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 344.40 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 7479587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).