1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide

C22H20N6O2 — CID 171358486

IUPAC1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn(-c3cc(NCc4ccccc4)ncn3)c2)cc1
InChIInChI=1S/C22H20N6O2/c1-30-19-9-7-18(8-10-19)27-22(29)17-13-26-28(14-17)21-11-20(24-15-25-21)23-12-16-5-3-2-4-6-16/h2-11,13-15H,12H2,1H3,(H,27,29)(H,23,24,25)
InChIKeyZBIBXUBFABPXED-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.54
Rot. Bonds7

About 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide

1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide (PubChem CID 171358486) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide
PubChem CID171358486
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cnn(-c3cc(NCc4ccccc4)ncn3)c2)cc1
InChIInChI=1S/C22H20N6O2/c1-30-19-9-7-18(8-10-19)27-22(29)17-13-26-28(14-17)21-11-20(24-15-25-21)23-12-16-5-3-2-4-6-16/h2-11,13-15H,12H2,1H3,(H,27,29)(H,23,24,25)
InChIKeyZBIBXUBFABPXED-UHFFFAOYSA-N
XLogP3.54
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzylamino)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109255470
N-[6-(benzylamino)-3-pyridinyl]-3,5-dimethoxybenzamide
CID 113011445
N-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]benzamide
CID 113012431
6-(benzylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 109346565
6-[(4-fluorophenyl)methylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109348330
N-(4-ethoxyphenyl)-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109349110
N-(4-methoxyphenyl)-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109349642
3-N-[6-(4-methoxyphenyl)pyrimidin-4-yl]-1-N-phenylbenzene-1,3-dicarboxamide
CID 166327273
2-[4-[(4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19622155
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109258158
2-(benzylamino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109327159
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide (CID 171358486) is 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide is COc1ccc(NC(=O)c2cnn(-c3cc(NCc4ccccc4)ncn3)c2)cc1.
What is the InChIKey of 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is ZBIBXUBFABPXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-30-19-9-7-18(8-10-19)27-22(29)17-13-26-28(14-17)21-11-20(24-15-25-21)23-12-16-5-3-2-4-6-16/h2-11,13-15H,12H2,1H3,(H,27,29)(H,23,24,25).
What are the key properties of 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzylamino)pyrimidin-4-yl]-N-(4-methoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 171358486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).