1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone

C18H22N4O2 — CID 95847449

IUPAC1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone
SMILESCOc1ccc(CNc2cc([C@@H]3CCN3C(C)=O)nc(C)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-12-20-16(17-8-9-22(17)13(2)23)10-18(21-12)19-11-14-4-6-15(24-3)7-5-14/h4-7,10,17H,8-9,11H2,1-3H3,(H,19,20,21)/t17-/m0/s1
InChIKeyUOSCHZJRGWXULH-KRWDZBQOSA-N
MW326.40 g/mol
LogP2.70
Rot. Bonds5

About 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone

1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone (PubChem CID 95847449) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone
PubChem CID95847449
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone
SMILESCOc1ccc(CNc2cc([C@@H]3CCN3C(C)=O)nc(C)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-12-20-16(17-8-9-22(17)13(2)23)10-18(21-12)19-11-14-4-6-15(24-3)7-5-14/h4-7,10,17H,8-9,11H2,1-3H3,(H,19,20,21)/t17-/m0/s1
InChIKeyUOSCHZJRGWXULH-KRWDZBQOSA-N
XLogP2.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[2-methyl-6-[(1-methylimidazol-2-yl)methylamino]pyrimidin-4-yl]azetidin-1-yl]ethanone
CID 95846739
N-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109370347
6-N-ethyl-4-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80785216
1-[4-[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914977
6-N-[(4-methoxyphenyl)methyl]-2-methyl-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868056
6-[(4-methoxyphenyl)methylamino]-N,2-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 109370374
2-[4-[[(2R)-2-[6-(ethylamino)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 124954262
1-[4-[2-[(4-methoxyphenyl)methylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169022
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872908
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 112872901
6-[(2S)-1-[(4-methoxyphenyl)methyl]azetidin-2-yl]-2-methylpyrimidin-4-amine
CID 95847401
6-[(4-methoxyphenyl)methylamino]-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109365850

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone (CID 95847449) is 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone is COc1ccc(CNc2cc([C@@H]3CCN3C(C)=O)nc(C)n2)cc1.
What is the InChIKey of 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone?
The InChIKey is UOSCHZJRGWXULH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-20-16(17-8-9-22(17)13(2)23)10-18(21-12)19-11-14-4-6-15(24-3)7-5-14/h4-7,10,17H,8-9,11H2,1-3H3,(H,19,20,21)/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone?
1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 95847449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).