(4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C15H16ClN5O — CID 56967605

IUPAC(4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cc(Cl)ncn3)cc2)CO1
InChIInChI=1S/C15H16ClN5O/c16-13-7-14(19-9-18-13)20-11-4-1-10(2-5-11)3-6-12-8-22-15(17)21-12/h1-2,4-5,7,9,12H,3,6,8H2,(H2,17,21)(H,18,19,20)/t12-/m0/s1
InChIKeyIXHUNMVPIQRPON-LBPRGKRZSA-N
MW317.78 g/mol
LogP2.52
Rot. Bonds5

About (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 56967605) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID56967605
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name(4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3cc(Cl)ncn3)cc2)CO1
InChIInChI=1S/C15H16ClN5O/c16-13-7-14(19-9-18-13)20-11-4-1-10(2-5-11)3-6-12-8-22-15(17)21-12/h1-2,4-5,7,9,12H,3,6,8H2,(H2,17,21)(H,18,19,20)/t12-/m0/s1
InChIKeyIXHUNMVPIQRPON-LBPRGKRZSA-N
XLogP2.52
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 56967605) is (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2ccc(Nc3cc(Cl)ncn3)cc2)CO1.
What is the InChIKey of (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is IXHUNMVPIQRPON-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClN5O/c16-13-7-14(19-9-18-13)20-11-4-1-10(2-5-11)3-6-12-8-22-15(17)21-12/h1-2,4-5,7,9,12H,3,6,8H2,(H2,17,21)(H,18,19,20)/t12-/m0/s1.
What are the key properties of (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 317.78 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[(6-chloropyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 56967605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).