1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C16H23N7O2 — CID 124940280

IUPAC1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCNc1cc(C)nc([C@@H]2COCCN2C(=O)CCCn2cncn2)n1
InChIInChI=1S/C16H23N7O2/c1-12-8-14(17-2)21-16(20-12)13-9-25-7-6-23(13)15(24)4-3-5-22-11-18-10-19-22/h8,10-11,13H,3-7,9H2,1-2H3,(H,17,20,21)/t13-/m0/s1
InChIKeyAFEGVIZIZWWSFT-ZDUSSCGKSA-N
MW345.41 g/mol
LogP0.80
Rot. Bonds6

About 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 124940280) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID124940280
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCNc1cc(C)nc([C@@H]2COCCN2C(=O)CCCn2cncn2)n1
InChIInChI=1S/C16H23N7O2/c1-12-8-14(17-2)21-16(20-12)13-9-25-7-6-23(13)15(24)4-3-5-22-11-18-10-19-22/h8,10-11,13H,3-7,9H2,1-2H3,(H,17,20,21)/t13-/m0/s1
InChIKeyAFEGVIZIZWWSFT-ZDUSSCGKSA-N
XLogP0.80
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 124940280) is 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CNc1cc(C)nc([C@@H]2COCCN2C(=O)CCCn2cncn2)n1.
What is the InChIKey of 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is AFEGVIZIZWWSFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-12-8-14(17-2)21-16(20-12)13-9-25-7-6-23(13)15(24)4-3-5-22-11-18-10-19-22/h8,10-11,13H,3-7,9H2,1-2H3,(H,17,20,21)/t13-/m0/s1.
What are the key properties of 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 345.41 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 124940280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).