4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide

C38H48Cl2N10O4 — CID 159143880

IUPAC4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide
SMILESCc1cc(N2CCCOC[C@@H]2c2ccc(C(=O)N(C)C)cc2Cl)nc(N)n1.Cc1cc(N2CCCOC[C@H]2c2ccc(C(=O)N(C)C)cc2Cl)nc(N)n1
InChIInChI=1S/2C19H24ClN5O2/c2*1-12-9-17(23-19(21)22-12)25-7-4-8-27-11-16(25)14-6-5-13(10-15(14)20)18(26)24(2)3/h2*5-6,9-10,16H,4,7-8,11H2,1-3H3,(H2,21,22,23)/t2*16-/m10/s1
InChIKeyKIKZKPDUSFLIOS-RRHAQCGESA-N
MW779.77 g/mol
LogP5.38
Rot. Bonds6

About 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide

4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide (PubChem CID 159143880) has the molecular formula C38H48Cl2N10O4 and a molecular weight of 779.77 g/mol. Its IUPAC name is 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide
PubChem CID159143880
Molecular FormulaC38H48Cl2N10O4
Molecular Weight779.77 g/mol
Exact Mass778.32
IUPAC Name4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide
SMILESCc1cc(N2CCCOC[C@@H]2c2ccc(C(=O)N(C)C)cc2Cl)nc(N)n1.Cc1cc(N2CCCOC[C@H]2c2ccc(C(=O)N(C)C)cc2Cl)nc(N)n1
InChIInChI=1S/2C19H24ClN5O2/c2*1-12-9-17(23-19(21)22-12)25-7-4-8-27-11-16(25)14-6-5-13(10-15(14)20)18(26)24(2)3/h2*5-6,9-10,16H,4,7-8,11H2,1-3H3,(H2,21,22,23)/t2*16-/m10/s1
InChIKeyKIKZKPDUSFLIOS-RRHAQCGESA-N
XLogP5.38
TPSA169.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide (CID 159143880) is 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide is Cc1cc(N2CCCOC[C@@H]2c2ccc(C(=O)N(C)C)cc2Cl)nc(N)n1.Cc1cc(N2CCCOC[C@H]2c2ccc(C(=O)N(C)C)cc2Cl)nc(N)n1.
What is the InChIKey of 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide?
The InChIKey is KIKZKPDUSFLIOS-RRHAQCGESA-N. The full InChI is InChI=1S/2C19H24ClN5O2/c2*1-12-9-17(23-19(21)22-12)25-7-4-8-27-11-16(25)14-6-5-13(10-15(14)20)18(26)24(2)3/h2*5-6,9-10,16H,4,7-8,11H2,1-3H3,(H2,21,22,23)/t2*16-/m10/s1.
What are the key properties of 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide?
4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide has a molecular weight of 779.77 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 159143880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).