3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

C17H17N7O — CID 97188113

IUPAC3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2ccc(-n3cncn3)cc2)c2c(C)noc2n1
InChIInChI=1S/C17H17N7O/c1-10(13-4-6-14(7-5-13)24-9-18-8-19-24)20-16-15-11(2)23-25-17(15)22-12(3)21-16/h4-10H,1-3H3,(H,20,21,22)/t10-/m1/s1
InChIKeyINWKCABLMLFNLH-SNVBAGLBSA-N
MW335.37 g/mol
LogP2.99
Rot. Bonds4

About 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (PubChem CID 97188113) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
PubChem CID97188113
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2ccc(-n3cncn3)cc2)c2c(C)noc2n1
InChIInChI=1S/C17H17N7O/c1-10(13-4-6-14(7-5-13)24-9-18-8-19-24)20-16-15-11(2)23-25-17(15)22-12(3)21-16/h4-10H,1-3H3,(H,20,21,22)/t10-/m1/s1
InChIKeyINWKCABLMLFNLH-SNVBAGLBSA-N
XLogP2.99
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 95896551
5-fluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinazolin-4-amine
CID 97129414
3-pyrrolidin-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoxalin-2-amine
CID 97088600
4-pyridin-4-yl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidin-2-amine
CID 72859116
N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9116594
5-chloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088603
5-chloro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridin-2-amine
CID 97088604
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
N,3-dimethyl-6-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42930071
(1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 97333451
2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
CID 95152949
6-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine
CID 50969096

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (CID 97188113) is 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2ccc(-n3cncn3)cc2)c2c(C)noc2n1.
What is the InChIKey of 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is INWKCABLMLFNLH-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17N7O/c1-10(13-4-6-14(7-5-13)24-9-18-8-19-24)20-16-15-11(2)23-25-17(15)22-12(3)21-16/h4-10H,1-3H3,(H,20,21,22)/t10-/m1/s1.
What are the key properties of 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 335.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 97188113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).