4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C16H18ClFN4O — CID 146193710

IUPAC4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(F)ccc2Cl)nc(N)n1
InChIInChI=1S/C16H18ClFN4O/c1-10-7-15(21-16(19)20-10)22-5-2-6-23-9-14(22)12-8-11(18)3-4-13(12)17/h3-4,7-8,14H,2,5-6,9H2,1H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyCBODAGMOHRCCAC-CQSZACIVSA-N
MW336.80 g/mol
LogP3.13
Rot. Bonds2

About 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146193710) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146193710
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(F)ccc2Cl)nc(N)n1
InChIInChI=1S/C16H18ClFN4O/c1-10-7-15(21-16(19)20-10)22-5-2-6-23-9-14(22)12-8-11(18)3-4-13(12)17/h3-4,7-8,14H,2,5-6,9H2,1H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyCBODAGMOHRCCAC-CQSZACIVSA-N
XLogP3.13
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146193710) is 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOC[C@@H]2c2cc(F)ccc2Cl)nc(N)n1.
What is the InChIKey of 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is CBODAGMOHRCCAC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-10-7-15(21-16(19)20-10)22-5-2-6-23-9-14(22)12-8-11(18)3-4-13(12)17/h3-4,7-8,14H,2,5-6,9H2,1H3,(H2,19,20,21)/t14-/m1/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 336.80 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146193710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).