1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

C19H23ClN4O2 — CID 126436421

IUPAC1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(NCCc3cccc(Cl)c3)cc([C@H]3CCOC3)n2)C1
InChIInChI=1S/C19H23ClN4O2/c20-15-3-1-2-13(8-15)4-6-21-18-9-17(14-5-7-26-12-14)22-19(23-18)24-10-16(25)11-24/h1-3,8-9,14,16,25H,4-7,10-12H2,(H,21,22,23)/t14-/m0/s1
InChIKeyHDJNNQBSWYUQSJ-AWEZNQCLSA-N
MW374.87 g/mol
LogP2.47
Rot. Bonds6

About 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol

1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (PubChem CID 126436421) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
PubChem CID126436421
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESOC1CN(c2nc(NCCc3cccc(Cl)c3)cc([C@H]3CCOC3)n2)C1
InChIInChI=1S/C19H23ClN4O2/c20-15-3-1-2-13(8-15)4-6-21-18-9-17(14-5-7-26-12-14)22-19(23-18)24-10-16(25)11-24/h1-3,8-9,14,16,25H,4-7,10-12H2,(H,21,22,23)/t14-/m0/s1
InChIKeyHDJNNQBSWYUQSJ-AWEZNQCLSA-N
XLogP2.47
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
CID 118760891
1-[4-[(3S)-oxolan-3-yl]-6-(4-pyrrolidin-1-ylbutylamino)pyrimidin-2-yl]azetidin-3-ol
CID 126438720
1-[4-[(3S)-oxolan-3-yl]-6-[3-(pyridin-3-ylamino)propylamino]pyrimidin-2-yl]azetidin-3-ol
CID 126445763
1-[4-[(4-methoxyphenyl)methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
CID 119059527
1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126424935
1-[4-[2-(3,4-dimethylphenoxy)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126437019
2-[[4-[(3-chlorophenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126430107
1-[4-(oxolan-3-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]azetidin-3-ol
CID 119074070
6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine
CID 91765713
6-(3-aminocyclobutyl)-4-N-[2-(3-chlorophenyl)ethyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154901843
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 125166181
1-[4-[4-[2-(3-chlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915022

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (CID 126436421) is 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is OC1CN(c2nc(NCCc3cccc(Cl)c3)cc([C@H]3CCOC3)n2)C1.
What is the InChIKey of 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is HDJNNQBSWYUQSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c20-15-3-1-2-13(8-15)4-6-21-18-9-17(14-5-7-26-12-14)22-19(23-18)24-10-16(25)11-24/h1-3,8-9,14,16,25H,4-7,10-12H2,(H,21,22,23)/t14-/m0/s1.
What are the key properties of 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 374.87 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-chlorophenyl)ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 126436421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).