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

C19H24N4O3 — CID 126424935

IUPAC1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESCOc1ccc(CNc2cc([C@@H]3CCOC3)nc(N3CC(O)C3)n2)cc1
InChIInChI=1S/C19H24N4O3/c1-25-16-4-2-13(3-5-16)9-20-18-8-17(14-6-7-26-12-14)21-19(22-18)23-10-15(24)11-23/h2-5,8,14-15,24H,6-7,9-12H2,1H3,(H,20,21,22)/t14-/m1/s1
InChIKeySJERIXOLIIAJGN-CQSZACIVSA-N
MW356.43 g/mol
LogP1.78
Rot. Bonds6

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

1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (PubChem CID 126424935) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
PubChem CID126424935
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
SMILESCOc1ccc(CNc2cc([C@@H]3CCOC3)nc(N3CC(O)C3)n2)cc1
InChIInChI=1S/C19H24N4O3/c1-25-16-4-2-13(3-5-16)9-20-18-8-17(14-6-7-26-12-14)21-19(22-18)23-10-15(24)11-23/h2-5,8,14-15,24H,6-7,9-12H2,1H3,(H,20,21,22)/t14-/m1/s1
InChIKeySJERIXOLIIAJGN-CQSZACIVSA-N
XLogP1.78
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol (CID 126424935) is 1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is COc1ccc(CNc2cc([C@@H]3CCOC3)nc(N3CC(O)C3)n2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is SJERIXOLIIAJGN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-25-16-4-2-13(3-5-16)9-20-18-8-17(14-6-7-26-12-14)21-19(22-18)23-10-15(24)11-23/h2-5,8,14-15,24H,6-7,9-12H2,1H3,(H,20,21,22)/t14-/m1/s1.
What are the key properties of 1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol?
1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 356.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methylamino]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 126424935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).