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

C16H18ClN5O2 — CID 56967723

IUPAC(4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCOc1nc(Cl)cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIInChI=1S/C16H18ClN5O2/c1-23-16-21-13(17)8-14(22-16)19-11-5-2-10(3-6-11)4-7-12-9-24-15(18)20-12/h2-3,5-6,8,12H,4,7,9H2,1H3,(H2,18,20)(H,19,21,22)/t12-/m0/s1
InChIKeyHWKDHSYNGQDCPN-LBPRGKRZSA-N
MW347.81 g/mol
LogP2.53
Rot. Bonds6

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

(4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 56967723) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is (4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID56967723
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name(4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCOc1nc(Cl)cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIInChI=1S/C16H18ClN5O2/c1-23-16-21-13(17)8-14(22-16)19-11-5-2-10(3-6-11)4-7-12-9-24-15(18)20-12/h2-3,5-6,8,12H,4,7,9H2,1H3,(H2,18,20)(H,19,21,22)/t12-/m0/s1
InChIKeyHWKDHSYNGQDCPN-LBPRGKRZSA-N
XLogP2.53
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 56967723) is (4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is COc1nc(Cl)cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1.
What is the InChIKey of (4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is HWKDHSYNGQDCPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-23-16-21-13(17)8-14(22-16)19-11-5-2-10(3-6-11)4-7-12-9-24-15(18)20-12/h2-3,5-6,8,12H,4,7,9H2,1H3,(H2,18,20)(H,19,21,22)/t12-/m0/s1.
What are the key properties of (4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 347.81 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 56967723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).