3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one

C19H21ClF2N4O2 — CID 146781664

IUPAC3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
SMILESCc1cc(N2CCCOCC2c2ccc(CC(=O)C(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C19H21ClF2N4O2/c1-11-7-17(25-19(23)24-11)26-5-2-6-28-10-15(26)13-4-3-12(8-14(13)20)9-16(27)18(21)22/h3-4,7-8,15,18H,2,5-6,9-10H2,1H3,(H2,23,24,25)
InChIKeyRTUHUQYBQVXAAV-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.37
Rot. Bonds5

About 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one

3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one (PubChem CID 146781664) has the molecular formula C19H21ClF2N4O2 and a molecular weight of 410.85 g/mol. Its IUPAC name is 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
PubChem CID146781664
Molecular FormulaC19H21ClF2N4O2
Molecular Weight410.85 g/mol
Exact Mass410.13
IUPAC Name3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
SMILESCc1cc(N2CCCOCC2c2ccc(CC(=O)C(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C19H21ClF2N4O2/c1-11-7-17(25-19(23)24-11)26-5-2-6-28-10-15(26)13-4-3-12(8-14(13)20)9-16(27)18(21)22/h3-4,7-8,15,18H,2,5-6,9-10H2,1H3,(H2,23,24,25)
InChIKeyRTUHUQYBQVXAAV-UHFFFAOYSA-N
XLogP3.37
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
CID 160726626
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
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 167006695
N-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-3-methyloxetane-3-carboxamide
CID 146214862
4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 175704172
4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215117
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215507
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol
CID 146215363
4-[3-[2-chloro-6-(methylsulfonylmethyl)-3-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215310
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one?
The IUPAC name of 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one (CID 146781664) is 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one?
The canonical SMILES for 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one is Cc1cc(N2CCCOCC2c2ccc(CC(=O)C(F)F)cc2Cl)nc(N)n1.
What is the InChIKey of 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one?
The InChIKey is RTUHUQYBQVXAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O2/c1-11-7-17(25-19(23)24-11)26-5-2-6-28-10-15(26)13-4-3-12(8-14(13)20)9-16(27)18(21)22/h3-4,7-8,15,18H,2,5-6,9-10H2,1H3,(H2,23,24,25).
What are the key properties of 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one?
3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one has a molecular weight of 410.85 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one is sourced from PubChem (CID 146781664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).