4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine

C23H26N8O — CID 89486933

IUPAC4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine
SMILESCc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C23H26N8O/c1-14-24-15(2)31(28-14)21-13-19(26-23(27-21)30-8-10-32-11-9-30)16-12-17(16)22-25-18-6-4-5-7-20(18)29(22)3/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyAJGCFTHNAYUESP-IAGOWNOFSA-N
MW430.52 g/mol
LogP2.67
Rot. Bonds4

About 4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine

4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine (PubChem CID 89486933) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine
PubChem CID89486933
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine
SMILESCc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C23H26N8O/c1-14-24-15(2)31(28-14)21-13-19(26-23(27-21)30-8-10-32-11-9-30)16-12-17(16)22-25-18-6-4-5-7-20(18)29(22)3/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyAJGCFTHNAYUESP-IAGOWNOFSA-N
XLogP2.67
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[(1S)-2-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-1-methylbenzimidazole
CID 90381595
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
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)-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-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine?
The IUPAC name of 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) is 4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine is Cc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(N3CCOCC3)n2)n1.
What is the InChIKey of 4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine?
The InChIKey is AJGCFTHNAYUESP-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H26N8O/c1-14-24-15(2)31(28-14)21-13-19(26-23(27-21)30-8-10-32-11-9-30)16-12-17(16)22-25-18-6-4-5-7-20(18)29(22)3/h4-7,13,16-17H,8-12H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of 4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine?
4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine has a molecular weight of 430.52 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-6-[(1R,2R)-2-(1-methylbenzimidazol-2-yl)cyclopropyl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 89486933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).