(4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one

C21H26ClN3O2 — CID 161191498

IUPAC(4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
SMILESCCCOc1ncnc(N2CC(c3ccc([C@H](C)CC(C)=O)cc3)C2)c1Cl
InChIInChI=1S/C21H26ClN3O2/c1-4-9-27-21-19(22)20(23-13-24-21)25-11-18(12-25)17-7-5-16(6-8-17)14(2)10-15(3)26/h5-8,13-14,18H,4,9-12H2,1-3H3/t14-/m1/s1
InChIKeyUTTYGLPGECRMAX-CQSZACIVSA-N
MW387.91 g/mol
LogP4.61
Rot. Bonds8

About (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one

(4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one (PubChem CID 161191498) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
PubChem CID161191498
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name(4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
SMILESCCCOc1ncnc(N2CC(c3ccc([C@H](C)CC(C)=O)cc3)C2)c1Cl
InChIInChI=1S/C21H26ClN3O2/c1-4-9-27-21-19(22)20(23-13-24-21)25-11-18(12-25)17-7-5-16(6-8-17)14(2)10-15(3)26/h5-8,13-14,18H,4,9-12H2,1-3H3/t14-/m1/s1
InChIKeyUTTYGLPGECRMAX-CQSZACIVSA-N
XLogP4.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide
CID 71620737
N-[(1S)-1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide
CID 89669169
(4R)-4-[4-[1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
CID 147463829
(4R)-4-[4-[1-[6-[(2,2-difluorocyclopropyl)methoxy]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
CID 161477351
N-[1-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide
CID 78136823
N-[1-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]ethyl]acetamide
CID 123855655
2-[4-[[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]phenyl]-N-(oxetan-3-ylmethyl)propanamide
CID 144745063
N-[(1S)-1-[4-[1-(5-chloro-6-ethoxypyrimidin-4-yl)azetidin-3-yl]phenyl]ethyl]acetamide
CID 145602415
(4R)-4-[4-[1-[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
CID 157426892
(4R)-4-[4-[(3R)-1-(5-chloro-6-cyclobutyloxypyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 160154610
2-[4-[1-(6-Propan-2-yloxypyrimidin-4-yl)piperidin-4-yl]phenyl]acetamide
CID 173379487
N-benzyl-N-(2-chloroethyl)-6-ethoxy-5-methylpyrimidin-4-amine
CID 66324948

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one (CID 161191498) is (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one is CCCOc1ncnc(N2CC(c3ccc([C@H](C)CC(C)=O)cc3)C2)c1Cl.
What is the InChIKey of (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
The InChIKey is UTTYGLPGECRMAX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-4-9-27-21-19(22)20(23-13-24-21)25-11-18(12-25)17-7-5-16(6-8-17)14(2)10-15(3)26/h5-8,13-14,18H,4,9-12H2,1-3H3/t14-/m1/s1.
What are the key properties of (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
(4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one has a molecular weight of 387.91 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-(5-chloro-6-propoxypyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 161191498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).