5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C23H26N6O2 — CID 11974955

IUPAC[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-methoxyphenyl)methanone
SMILESCN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)N)C(=O)C4=CC(=CC=C4)OC
InChIInChI=1S/C23H26N6O2/c1-28-10-12-29(13-11-28)18-8-6-17(7-9-18)26-23-25-15-20(22(24)27-23)21(30)16-4-3-5-19(14-16)31-2/h3-9,14-15H,10-13H2,1-2H3,(H3,24,25,26,27)
InChIKeyWOGHTJWSWWAHPL-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.50
Rot. Bonds6

About 5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 11974955) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID11974955
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-methoxyphenyl)methanone
SMILESCN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)N)C(=O)C4=CC(=CC=C4)OC
InChIInChI=1S/C23H26N6O2/c1-28-10-12-29(13-11-28)18-8-6-17(7-9-18)26-23-25-15-20(22(24)27-23)21(30)16-4-3-5-19(14-16)31-2/h3-9,14-15H,10-13H2,1-2H3,(H3,24,25,26,27)
InChIKeyWOGHTJWSWWAHPL-UHFFFAOYSA-N
XLogP3.50
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity576

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Nevirapin 2,4-Disubstituted deriv. 13d
CID 464571
Nevirapin 2,4-Disubstituted deriv. 13g
CID 464573
1-[4-[4-Amino-5-(2-methoxybenzoyl)pyrimidin-2-ylamino]-piperidin-1-yl]ethanone
CID 9999155
4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimidin-2-yl}amino)-N-ethylpiperidine-1-carboxamide
CID 10023782
1-[4-({4-Amino-5-[(2-methoxyphenyl)carbonyl]pyrimidin-2-yl}amino)piperidin-1-yl]butan-1-one
CID 10069391
[4-Amino-2-(piperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 10449125
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975203
2-[(2-Phenoxypyrimidin-4-yl)amino]benzoic acid
CID 23647245
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 46844147
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 11974955) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for 5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)N)C(=O)C4=CC(=CC=C4)OC.
What is the InChIKey of 5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is WOGHTJWSWWAHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-28-10-12-29(13-11-28)18-8-6-17(7-9-18)26-23-25-15-20(22(24)27-23)21(30)16-4-3-5-19(14-16)31-2/h3-9,14-15H,10-13H2,1-2H3,(H3,24,25,26,27).
What are the key properties of 5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 418.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11974955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).