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

C16H21N7O2 — CID 3311464

IUPAC4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2nc(N3CCN(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)
InChIKeyWSFYSLJTOJPZGG-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.77
Rot. Bonds4

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

4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 3311464) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID3311464
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2nc(N3CCN(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)
InChIKeyWSFYSLJTOJPZGG-UHFFFAOYSA-N
XLogP1.77
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine (CID 3311464) is 4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is Cc1cccc(Nc2nc(N3CCN(C)CC3)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is WSFYSLJTOJPZGG-UHFFFAOYSA-N. 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).
What are the key properties of 4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 343.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 3311464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).