4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one

C19H25N3O4 — CID 5271267

IUPAC4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one
SMILESCOCc1cn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)nc1NCc1ccccc1
InChIInChI=1S/C19H25N3O4/c1-26-12-15-10-22(16-7-14(11-23)17(24)8-16)19(25)21-18(15)20-9-13-5-3-2-4-6-13/h2-6,10,14,16-17,23-24H,7-9,11-12H2,1H3,(H,20,21,25)/t14-,16-,17+/m1/s1
InChIKeyIRLIYKAKBQTVCI-OIISXLGYSA-N
MW359.43 g/mol
LogP1.31
Rot. Bonds7

About 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one

4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one (PubChem CID 5271267) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one
PubChem CID5271267
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one
SMILESCOCc1cn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)nc1NCc1ccccc1
InChIInChI=1S/C19H25N3O4/c1-26-12-15-10-22(16-7-14(11-23)17(24)8-16)19(25)21-18(15)20-9-13-5-3-2-4-6-13/h2-6,10,14,16-17,23-24H,7-9,11-12H2,1H3,(H,20,21,25)/t14-,16-,17+/m1/s1
InChIKeyIRLIYKAKBQTVCI-OIISXLGYSA-N
XLogP1.31
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one?
The IUPAC name of 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one (CID 5271267) is 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one.
What is the SMILES notation for 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one?
The canonical SMILES for 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one is COCc1cn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one?
The InChIKey is IRLIYKAKBQTVCI-OIISXLGYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-26-12-15-10-22(16-7-14(11-23)17(24)8-16)19(25)21-18(15)20-9-13-5-3-2-4-6-13/h2-6,10,14,16-17,23-24H,7-9,11-12H2,1H3,(H,20,21,25)/t14-,16-,17+/m1/s1.
What are the key properties of 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one?
4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one has a molecular weight of 359.43 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-(methoxymethyl)pyrimidin-2-one is sourced from PubChem (CID 5271267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).