4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one

C18H15N5O3 — CID 58182562

IUPAC4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2[nH]c(=O)ccc12)c1cc(C2=NC=CC2)no1
InChIInChI=1S/C18H15N5O3/c1-10(15-8-13(23-26-15)12-3-2-6-19-12)7-14(24)17-11-4-5-16(25)22-18(11)21-9-20-17/h2,4-6,8-10H,3,7H2,1H3,(H,20,21,22,25)/t10-/m0/s1
InChIKeyBLBGWIOFKMDVDO-JTQLQIEISA-N
MW349.35 g/mol
LogP2.39
Rot. Bonds5

About 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one

4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182562) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID58182562
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2[nH]c(=O)ccc12)c1cc(C2=NC=CC2)no1
InChIInChI=1S/C18H15N5O3/c1-10(15-8-13(23-26-15)12-3-2-6-19-12)7-14(24)17-11-4-5-16(25)22-18(11)21-9-20-17/h2,4-6,8-10H,3,7H2,1H3,(H,20,21,22,25)/t10-/m0/s1
InChIKeyBLBGWIOFKMDVDO-JTQLQIEISA-N
XLogP2.39
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one (CID 58182562) is 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H](CC(=O)c1ncnc2[nH]c(=O)ccc12)c1cc(C2=NC=CC2)no1.
What is the InChIKey of 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BLBGWIOFKMDVDO-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15N5O3/c1-10(15-8-13(23-26-15)12-3-2-6-19-12)7-14(24)17-11-4-5-16(25)22-18(11)21-9-20-17/h2,4-6,8-10H,3,7H2,1H3,(H,20,21,22,25)/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one?
4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 349.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[3-(3H-pyrrol-2-yl)-1,2-oxazol-5-yl]butanoyl]-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).