[5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol

C16H25N7O — CID 97208414

IUPAC[5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCCc1c(C)nc(N)nc1N1CCC[C@H](c2nnc(CO)n2C)C1
InChIInChI=1S/C16H25N7O/c1-4-12-10(2)18-16(17)19-15(12)23-7-5-6-11(8-23)14-21-20-13(9-24)22(14)3/h11,24H,4-9H2,1-3H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyKWHGNFVUWZOXBK-NSHDSACASA-N
MW331.42 g/mol
LogP0.93
Rot. Bonds4

About [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol

[5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 97208414) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID97208414
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name[5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCCc1c(C)nc(N)nc1N1CCC[C@H](c2nnc(CO)n2C)C1
InChIInChI=1S/C16H25N7O/c1-4-12-10(2)18-16(17)19-15(12)23-7-5-6-11(8-23)14-21-20-13(9-24)22(14)3/h11,24H,4-9H2,1-3H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyKWHGNFVUWZOXBK-NSHDSACASA-N
XLogP0.93
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol (CID 97208414) is [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol is CCc1c(C)nc(N)nc1N1CCC[C@H](c2nnc(CO)n2C)C1.
What is the InChIKey of [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is KWHGNFVUWZOXBK-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N7O/c1-4-12-10(2)18-16(17)19-15(12)23-7-5-6-11(8-23)14-21-20-13(9-24)22(14)3/h11,24H,4-9H2,1-3H3,(H2,17,18,19)/t11-/m0/s1.
What are the key properties of [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 331.42 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S)-1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 97208414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).