4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one

C14H23N3O3S — CID 134260494

IUPAC4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one
SMILESCCN(c1ccn(C2CO[C@H](COC)S2)c(=O)n1)C(C)C
InChIInChI=1S/C14H23N3O3S/c1-5-16(10(2)3)11-6-7-17(14(18)15-11)12-8-20-13(21-12)9-19-4/h6-7,10,12-13H,5,8-9H2,1-4H3/t12?,13-/m0/s1
InChIKeyPSWKXMHTKUJVQP-ABLWVSNPSA-N
MW313.42 g/mol
LogP1.71
Rot. Bonds6

About 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one

4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one (PubChem CID 134260494) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one
PubChem CID134260494
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one
SMILESCCN(c1ccn(C2CO[C@H](COC)S2)c(=O)n1)C(C)C
InChIInChI=1S/C14H23N3O3S/c1-5-16(10(2)3)11-6-7-17(14(18)15-11)12-8-20-13(21-12)9-19-4/h6-7,10,12-13H,5,8-9H2,1-4H3/t12?,13-/m0/s1
InChIKeyPSWKXMHTKUJVQP-ABLWVSNPSA-N
XLogP1.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one?
The IUPAC name of 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one (CID 134260494) is 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one?
The canonical SMILES for 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one is CCN(c1ccn(C2CO[C@H](COC)S2)c(=O)n1)C(C)C.
What is the InChIKey of 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one?
The InChIKey is PSWKXMHTKUJVQP-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-5-16(10(2)3)11-6-7-17(14(18)15-11)12-8-20-13(21-12)9-19-4/h6-7,10,12-13H,5,8-9H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one?
4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one has a molecular weight of 313.42 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(propan-2-yl)amino]-1-[(2S)-2-(methoxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one is sourced from PubChem (CID 134260494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).