[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine

C22H25N7O3 — CID 175327692

IUPAC[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1.Nc1cc(N)ncn1
InChIInChI=1S/C18H19N3O3.C4H6N4/c1-19-9-11-20(12-10-19)17-8-7-15(21(23)24)13-16(17)18(22)14-5-3-2-4-6-14;5-3-1-4(6)8-2-7-3/h2-8,13H,9-12H2,1H3;1-2H,(H4,5,6,7,8)
InChIKeyWEXVBJBFRZHREF-UHFFFAOYSA-N
MW435.49 g/mol
LogP2.22
Rot. Bonds4

About [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine

[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine (PubChem CID 175327692) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine
PubChem CID175327692
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1.Nc1cc(N)ncn1
InChIInChI=1S/C18H19N3O3.C4H6N4/c1-19-9-11-20(12-10-19)17-8-7-15(21(23)24)13-16(17)18(22)14-5-3-2-4-6-14;5-3-1-4(6)8-2-7-3/h2-8,13H,9-12H2,1H3;1-2H,(H4,5,6,7,8)
InChIKeyWEXVBJBFRZHREF-UHFFFAOYSA-N
XLogP2.22
TPSA144.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 58425640
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
CID 71053653
[2-(furan-2-yl)-5-nitrophenyl]-phenylmethanone
CID 168528552
methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
CID 170335545

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine (CID 175327692) is [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine is CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)CC1.Nc1cc(N)ncn1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine?
The InChIKey is WEXVBJBFRZHREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.C4H6N4/c1-19-9-11-20(12-10-19)17-8-7-15(21(23)24)13-16(17)18(22)14-5-3-2-4-6-14;5-3-1-4(6)8-2-7-3/h2-8,13H,9-12H2,1H3;1-2H,(H4,5,6,7,8).
What are the key properties of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine?
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine has a molecular weight of 435.49 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine is sourced from PubChem (CID 175327692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).