4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine

C20H22N8 — CID 90381629

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine
SMILESCNc1nc(C2C[C@@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C20H22N8/c1-11-22-12(2)28(26-11)18-10-16(24-20(21-3)25-18)13-9-14(13)19-23-15-7-5-6-8-17(15)27(19)4/h5-8,10,13-14H,9H2,1-4H3,(H,21,24,25)/t13?,14-/m0/s1
InChIKeyMMZUNRYMFIZVCH-KZUDCZAMSA-N
MW374.45 g/mol
LogP2.87
Rot. Bonds4

About 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine

4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine (PubChem CID 90381629) has the molecular formula C20H22N8 and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine
PubChem CID90381629
Molecular FormulaC20H22N8
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine
SMILESCNc1nc(C2C[C@@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C)n1
InChIInChI=1S/C20H22N8/c1-11-22-12(2)28(26-11)18-10-16(24-20(21-3)25-18)13-9-14(13)19-23-15-7-5-6-8-17(15)27(19)4/h5-8,10,13-14H,9H2,1-4H3,(H,21,24,25)/t13?,14-/m0/s1
InChIKeyMMZUNRYMFIZVCH-KZUDCZAMSA-N
XLogP2.87
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 90381595
2-[(1R,2R)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 71547705
2-[(1S,2S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-pyrrolidin-1-ylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 90381596
4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine
CID 89486933
2-[(1S)-2-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-methyl-2-pyridinyl]cyclopropyl]-1-methylbenzimidazole
CID 90381651
2-[2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2,3-dimethyl-4-pyridinyl]cyclopropyl]-1-methylbenzimidazole
CID 123716868
2-[5-methyl-2-[2-methyl-6-[(1R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-2-ol
CID 118423612
(1S)-1-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]ethanol
CID 118423208
2-[(1R,2R)-2-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 71548049
2-[2-[6-[5-(methoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 78107391
2-methyl-1-[5-methyl-2-[2-methyl-6-[(1R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-1-ol
CID 118423608
1-[5-methyl-2-[2-methyl-6-[(2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]propan-1-ol
CID 118423215

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine (CID 90381629) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine is CNc1nc(C2C[C@@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine?
The InChIKey is MMZUNRYMFIZVCH-KZUDCZAMSA-N. The full InChI is InChI=1S/C20H22N8/c1-11-22-12(2)28(26-11)18-10-16(24-20(21-3)25-18)13-9-14(13)19-23-15-7-5-6-8-17(15)27(19)4/h5-8,10,13-14H,9H2,1-4H3,(H,21,24,25)/t13?,14-/m0/s1.
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine has a molecular weight of 374.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-6-[(2S)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-amine is sourced from PubChem (CID 90381629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).