(2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol

C19H22N6O — CID 97435773

IUPAC(2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@H](O)Cn1nc(C2CC2)nc1-c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C19H22N6O/c1-2-16(26)12-25-18(23-17(24-25)13-8-9-13)14-10-20-19(21-11-14)22-15-6-4-3-5-7-15/h3-7,10-11,13,16,26H,2,8-9,12H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyFIWSDDOGWAPJAC-INIZCTEOSA-N
MW350.43 g/mol
LogP3.13
Rot. Bonds7

About (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol

(2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol (PubChem CID 97435773) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol
PubChem CID97435773
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name(2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol
SMILESCC[C@H](O)Cn1nc(C2CC2)nc1-c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C19H22N6O/c1-2-16(26)12-25-18(23-17(24-25)13-8-9-13)14-10-20-19(21-11-14)22-15-6-4-3-5-7-15/h3-7,10-11,13,16,26H,2,8-9,12H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyFIWSDDOGWAPJAC-INIZCTEOSA-N
XLogP3.13
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol?
The IUPAC name of (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol (CID 97435773) is (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol?
The canonical SMILES for (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol is CC[C@H](O)Cn1nc(C2CC2)nc1-c1cnc(Nc2ccccc2)nc1.
What is the InChIKey of (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol?
The InChIKey is FIWSDDOGWAPJAC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N6O/c1-2-16(26)12-25-18(23-17(24-25)13-8-9-13)14-10-20-19(21-11-14)22-15-6-4-3-5-7-15/h3-7,10-11,13,16,26H,2,8-9,12H2,1H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol?
(2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol has a molecular weight of 350.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(2-anilinopyrimidin-5-yl)-3-cyclopropyl-1,2,4-triazol-1-yl]butan-2-ol is sourced from PubChem (CID 97435773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).