(1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one

C17H20ClN3O2 — CID 165044247

IUPAC(1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one
SMILESO=C(CCCNc1ncccn1)CC[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClN3O2/c18-14-5-1-4-13(12-14)16(23)8-7-15(22)6-2-9-19-17-20-10-3-11-21-17/h1,3-5,10-12,16,23H,2,6-9H2,(H,19,20,21)/t16-/m1/s1
InChIKeyOQASIIKDXJNAOV-MRXNPFEDSA-N
MW333.82 g/mol
LogP3.40
Rot. Bonds9

About (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one

(1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one (PubChem CID 165044247) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one
PubChem CID165044247
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name(1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one
SMILESO=C(CCCNc1ncccn1)CC[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C17H20ClN3O2/c18-14-5-1-4-13(12-14)16(23)8-7-15(22)6-2-9-19-17-20-10-3-11-21-17/h1,3-5,10-12,16,23H,2,6-9H2,(H,19,20,21)/t16-/m1/s1
InChIKeyOQASIIKDXJNAOV-MRXNPFEDSA-N
XLogP3.40
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-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

3-chloro-1-(3-chlorophenyl)propan-1-ol
CID 22621587
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725997
N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]pyridine-4-carboxamide
CID 51725998
2-bromo-N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]benzamide
CID 100696524
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 110094941
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
[1-[[3-(3-chlorophenyl)-3-hydroxypropyl]amino]-2-methyl-1-oxopropan-2-yl] acetate
CID 91624388
(2R)-N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2-phenylbutanamide
CID 100696177

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one?
The IUPAC name of (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one (CID 165044247) is (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one is O=C(CCCNc1ncccn1)CC[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one?
The InChIKey is OQASIIKDXJNAOV-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-14-5-1-4-13(12-14)16(23)8-7-15(22)6-2-9-19-17-20-10-3-11-21-17/h1,3-5,10-12,16,23H,2,6-9H2,(H,19,20,21)/t16-/m1/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one?
(1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one has a molecular weight of 333.82 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one is sourced from PubChem (CID 165044247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).