4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine

C18H25N7O2 — CID 134324541

IUPAC4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCCCc1cc(N2CCNCC2C)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H25N7O2/c1-3-4-13-10-17(24-8-7-20-11-12(24)2)23-18(21-13)22-14-5-6-15(19)16(9-14)25(26)27/h5-6,9-10,12,20H,3-4,7-8,11,19H2,1-2H3,(H,21,22,23)
InChIKeyKRGKPRWJWXIGKO-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.46
Rot. Bonds6

About 4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine

4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine (PubChem CID 134324541) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
PubChem CID134324541
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCCCc1cc(N2CCNCC2C)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H25N7O2/c1-3-4-13-10-17(24-8-7-20-11-12(24)2)23-18(21-13)22-14-5-6-15(19)16(9-14)25(26)27/h5-6,9-10,12,20H,3-4,7-8,11,19H2,1-2H3,(H,21,22,23)
InChIKeyKRGKPRWJWXIGKO-UHFFFAOYSA-N
XLogP2.46
TPSA122.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine (CID 134324541) is 4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine is CCCc1cc(N2CCNCC2C)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The InChIKey is KRGKPRWJWXIGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-3-4-13-10-17(24-8-7-20-11-12(24)2)23-18(21-13)22-14-5-6-15(19)16(9-14)25(26)27/h5-6,9-10,12,20H,3-4,7-8,11,19H2,1-2H3,(H,21,22,23).
What are the key properties of 4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine has a molecular weight of 371.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 134324541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).