4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one

C12H19N3O3 — CID 67860629

IUPAC4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one
SMILESNc1ccn([C@H]2C[C@@H](CCO)[C@@H]2CCO)c(=O)n1
InChIInChI=1S/C12H19N3O3/c13-11-1-4-15(12(18)14-11)10-7-8(2-5-16)9(10)3-6-17/h1,4,8-10,16-17H,2-3,5-7H2,(H2,13,14,18)/t8-,9+,10+/m1/s1
InChIKeyRZMATBSSPSLANC-UTLUCORTSA-N
MW253.30 g/mol
LogP-0.23
Rot. Bonds5

About 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one

4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one (PubChem CID 67860629) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one
PubChem CID67860629
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one
SMILESNc1ccn([C@H]2C[C@@H](CCO)[C@@H]2CCO)c(=O)n1
InChIInChI=1S/C12H19N3O3/c13-11-1-4-15(12(18)14-11)10-7-8(2-5-16)9(10)3-6-17/h1,4,8-10,16-17H,2-3,5-7H2,(H2,13,14,18)/t8-,9+,10+/m1/s1
InChIKeyRZMATBSSPSLANC-UTLUCORTSA-N
XLogP-0.23
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one (CID 67860629) is 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one is Nc1ccn([C@H]2C[C@@H](CCO)[C@@H]2CCO)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one?
The InChIKey is RZMATBSSPSLANC-UTLUCORTSA-N. The full InChI is InChI=1S/C12H19N3O3/c13-11-1-4-15(12(18)14-11)10-7-8(2-5-16)9(10)3-6-17/h1,4,8-10,16-17H,2-3,5-7H2,(H2,13,14,18)/t8-,9+,10+/m1/s1.
What are the key properties of 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one?
4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one has a molecular weight of 253.30 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S,2S,3S)-2,3-bis(2-hydroxyethyl)cyclobutyl]pyrimidin-2-one is sourced from PubChem (CID 67860629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).