[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H23N7O — CID 109347052

IUPAC[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1cccc(CNc2cc(C(=O)N3CCN(c4ncccn4)CC3)ncn2)c1
InChIInChI=1S/C21H23N7O/c1-16-4-2-5-17(12-16)14-24-19-13-18(25-15-26-19)20(29)27-8-10-28(11-9-27)21-22-6-3-7-23-21/h2-7,12-13,15H,8-11,14H2,1H3,(H,24,25,26)
InChIKeyGIRXMMWKJFIMFV-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.15
Rot. Bonds5

About [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 109347052) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID109347052
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1cccc(CNc2cc(C(=O)N3CCN(c4ncccn4)CC3)ncn2)c1
InChIInChI=1S/C21H23N7O/c1-16-4-2-5-17(12-16)14-24-19-13-18(25-15-26-19)20(29)27-8-10-28(11-9-27)21-22-6-3-7-23-21/h2-7,12-13,15H,8-11,14H2,1H3,(H,24,25,26)
InChIKeyGIRXMMWKJFIMFV-UHFFFAOYSA-N
XLogP2.15
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[(3-methylphenyl)methylamino]pyrazin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109280389
[6-(4-methylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109353234
2,3-dihydroindol-1-yl-[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109347072
[2-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109370979
1-[4-[6-(pyridin-3-ylmethylamino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346006
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108961846
[6-(3-methylbutylamino)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109352932
[4-[(3-methylphenyl)methylamino]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208062
1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947003
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
azepan-1-yl-[5-[(3-methylphenyl)methylamino]pyrazin-2-yl]methanone
CID 109280403
[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109188753

Frequently Asked Questions

What is the IUPAC name of [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 109347052) is [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1cccc(CNc2cc(C(=O)N3CCN(c4ncccn4)CC3)ncn2)c1.
What is the InChIKey of [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is GIRXMMWKJFIMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-16-4-2-5-17(12-16)14-24-19-13-18(25-15-26-19)20(29)27-8-10-28(11-9-27)21-22-6-3-7-23-21/h2-7,12-13,15H,8-11,14H2,1H3,(H,24,25,26).
What are the key properties of [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 109347052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).