1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one

C20H25ClN4O4 — CID 160572109

IUPAC1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(C(=O)CCCO)cc2Cl)nc(N)n1
InChIInChI=1S/C20H25ClN4O4/c1-12-8-19(24-20(22)23-12)25-5-3-7-29-11-16(25)13-10-18(28)14(9-15(13)21)17(27)4-2-6-26/h8-10,16,26,28H,2-7,11H2,1H3,(H2,22,23,24)/t16-/m1/s1
InChIKeyRARIQCHEGSQRTB-MRXNPFEDSA-N
MW420.90 g/mol
LogP2.65
Rot. Bonds6

About 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one

1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one (PubChem CID 160572109) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one
PubChem CID160572109
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one
SMILESCc1cc(N2CCCOC[C@@H]2c2cc(O)c(C(=O)CCCO)cc2Cl)nc(N)n1
InChIInChI=1S/C20H25ClN4O4/c1-12-8-19(24-20(22)23-12)25-5-3-7-29-11-16(25)13-10-18(28)14(9-15(13)21)17(27)4-2-6-26/h8-10,16,26,28H,2-7,11H2,1H3,(H2,22,23,24)/t16-/m1/s1
InChIKeyRARIQCHEGSQRTB-MRXNPFEDSA-N
XLogP2.65
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

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
4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide
CID 146215189
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol
CID 146215363
4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
CID 146215298
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate
CID 146214813
2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol
CID 146193623
4-[(3S)-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215131
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215146

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one?
The IUPAC name of 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one (CID 160572109) is 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one is Cc1cc(N2CCCOC[C@@H]2c2cc(O)c(C(=O)CCCO)cc2Cl)nc(N)n1.
What is the InChIKey of 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one?
The InChIKey is RARIQCHEGSQRTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25ClN4O4/c1-12-8-19(24-20(22)23-12)25-5-3-7-29-11-16(25)13-10-18(28)14(9-15(13)21)17(27)4-2-6-26/h8-10,16,26,28H,2-7,11H2,1H3,(H2,22,23,24)/t16-/m1/s1.
What are the key properties of 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one?
1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one has a molecular weight of 420.90 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 160572109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).