2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile

C16H16N6O — CID 56967660

IUPAC2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIInChI=1S/C16H16N6O/c17-7-12-8-19-16(20-9-12)22-13-4-1-11(2-5-13)3-6-14-10-23-15(18)21-14/h1-2,4-5,8-9,14H,3,6,10H2,(H2,18,21)(H,19,20,22)/t14-/m0/s1
InChIKeyGHUTYQYJOLOODL-AWEZNQCLSA-N
MW308.35 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile

2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile (PubChem CID 56967660) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile
PubChem CID56967660
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIInChI=1S/C16H16N6O/c17-7-12-8-19-16(20-9-12)22-13-4-1-11(2-5-13)3-6-14-10-23-15(18)21-14/h1-2,4-5,8-9,14H,3,6,10H2,(H2,18,21)(H,19,20,22)/t14-/m0/s1
InChIKeyGHUTYQYJOLOODL-AWEZNQCLSA-N
XLogP1.74
TPSA109.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile (CID 56967660) is 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile is N#Cc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1.
What is the InChIKey of 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile?
The InChIKey is GHUTYQYJOLOODL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N6O/c17-7-12-8-19-16(20-9-12)22-13-4-1-11(2-5-13)3-6-14-10-23-15(18)21-14/h1-2,4-5,8-9,14H,3,6,10H2,(H2,18,21)(H,19,20,22)/t14-/m0/s1.
What are the key properties of 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile?
2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile has a molecular weight of 308.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 56967660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).