N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine

C16H14ClN5O — CID 162383891

IUPACN-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine
SMILESCc1noc(-c2cnc(N[C@H]3Cc4ccc(Cl)cc4C3)nc2)n1
InChIInChI=1S/C16H14ClN5O/c1-9-20-15(23-22-9)12-7-18-16(19-8-12)21-14-5-10-2-3-13(17)4-11(10)6-14/h2-4,7-8,14H,5-6H2,1H3,(H,18,19,21)/t14-/m0/s1
InChIKeyJJQCQNKADMBVHU-AWEZNQCLSA-N
MW327.78 g/mol
LogP3.07
Rot. Bonds3

About N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine

N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine (PubChem CID 162383891) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine
PubChem CID162383891
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC NameN-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine
SMILESCc1noc(-c2cnc(N[C@H]3Cc4ccc(Cl)cc4C3)nc2)n1
InChIInChI=1S/C16H14ClN5O/c1-9-20-15(23-22-9)12-7-18-16(19-8-12)21-14-5-10-2-3-13(17)4-11(10)6-14/h2-4,7-8,14H,5-6H2,1H3,(H,18,19,21)/t14-/m0/s1
InChIKeyJJQCQNKADMBVHU-AWEZNQCLSA-N
XLogP3.07
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine (CID 162383891) is N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine is Cc1noc(-c2cnc(N[C@H]3Cc4ccc(Cl)cc4C3)nc2)n1.
What is the InChIKey of N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine?
The InChIKey is JJQCQNKADMBVHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-9-20-15(23-22-9)12-7-18-16(19-8-12)21-14-5-10-2-3-13(17)4-11(10)6-14/h2-4,7-8,14H,5-6H2,1H3,(H,18,19,21)/t14-/m0/s1.
What are the key properties of N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine?
N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine has a molecular weight of 327.78 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 162383891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).