2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol

C19H24N6O — CID 136817436

IUPAC2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol
SMILESCc1cc(N[C@@H](CC(C)C)c2ncnn2C)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H24N6O/c1-12(2)9-15(19-20-11-21-25(19)4)23-17-10-13(3)22-18(24-17)14-7-5-6-8-16(14)26/h5-8,10-12,15,26H,9H2,1-4H3,(H,22,23,24)/t15-/m0/s1
InChIKeySMAVPASXWGVDGL-HNNXBMFYSA-N
MW352.44 g/mol
LogP3.49
Rot. Bonds6

About 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol

2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol (PubChem CID 136817436) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol
PubChem CID136817436
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol
SMILESCc1cc(N[C@@H](CC(C)C)c2ncnn2C)nc(-c2ccccc2O)n1
InChIInChI=1S/C19H24N6O/c1-12(2)9-15(19-20-11-21-25(19)4)23-17-10-13(3)22-18(24-17)14-7-5-6-8-16(14)26/h5-8,10-12,15,26H,9H2,1-4H3,(H,22,23,24)/t15-/m0/s1
InChIKeySMAVPASXWGVDGL-HNNXBMFYSA-N
XLogP3.49
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol (CID 136817436) is 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol is Cc1cc(N[C@@H](CC(C)C)c2ncnn2C)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol?
The InChIKey is SMAVPASXWGVDGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-12(2)9-15(19-20-11-21-25(19)4)23-17-10-13(3)22-18(24-17)14-7-5-6-8-16(14)26/h5-8,10-12,15,26H,9H2,1-4H3,(H,22,23,24)/t15-/m0/s1.
What are the key properties of 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol?
2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol has a molecular weight of 352.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol is sourced from PubChem (CID 136817436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).