1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol

C21H28N4O2 — CID 119071695

IUPAC1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
SMILESCCc1ccc(CN(C)c2cc(C3CCOC3)nc(N3CC(O)C3)n2)cc1
InChIInChI=1S/C21H28N4O2/c1-3-15-4-6-16(7-5-15)11-24(2)20-10-19(17-8-9-27-14-17)22-21(23-20)25-12-18(26)13-25/h4-7,10,17-18,26H,3,8-9,11-14H2,1-2H3
InChIKeyQYTWLJRMBLMGFQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.36
Rot. Bonds6

About 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol

1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol (PubChem CID 119071695) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
PubChem CID119071695
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol
SMILESCCc1ccc(CN(C)c2cc(C3CCOC3)nc(N3CC(O)C3)n2)cc1
InChIInChI=1S/C21H28N4O2/c1-3-15-4-6-16(7-5-15)11-24(2)20-10-19(17-8-9-27-14-17)22-21(23-20)25-12-18(26)13-25/h4-7,10,17-18,26H,3,8-9,11-14H2,1-2H3
InChIKeyQYTWLJRMBLMGFQ-UHFFFAOYSA-N
XLogP2.36
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-3-(2-amino-6-{methyl[(2E)-3-phenylprop-2-en-1-yl]amino}pyrimidin-4-yl)cyclobutanol
CID 91762280
cis-3-{2-Methyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl}cyclobutanol
CID 91769498
2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol
CID 70773157
1-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 72841138
3-{6-[Methyl(3-phenylpropyl)amino]pyrimidin-4-yl}cyclobutanol
CID 91787252
1-[4-[(4-Fluoro-3-methylbenzyl)amino]-6-(tetrahydrofuran-3-yl)pyrimidin-2-yl]azetidin-3-ol
CID 119071089
1-[4-[(3R)-oxolan-3-yl]-6-(3-pyridin-2-ylazetidin-1-yl)pyrimidin-2-yl]azetidin-3-ol
CID 125164212
4-N-[(2,5-dimethylphenyl)methyl]-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126428160
1-[4-[2-(dimethylamino)ethyl-ethylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126437154
4-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-N-methyl-6-[(3R)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126440371
2-[[4-[(4-fluorophenyl)methyl-methylamino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]amino]ethanol
CID 126442628
1-[4-[3-cyclopentylpropyl(methyl)amino]-6-[(3R)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126449612

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol (CID 119071695) is 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol is CCc1ccc(CN(C)c2cc(C3CCOC3)nc(N3CC(O)C3)n2)cc1.
What is the InChIKey of 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is QYTWLJRMBLMGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-15-4-6-16(7-5-15)11-24(2)20-10-19(17-8-9-27-14-17)22-21(23-20)25-12-18(26)13-25/h4-7,10,17-18,26H,3,8-9,11-14H2,1-2H3.
What are the key properties of 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol?
1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 368.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylphenyl)methyl-methylamino]-6-(oxolan-3-yl)pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 119071695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).