1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea

C16H18N6O4 — CID 58182654

IUPAC1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea
SMILESCNC(=O)Nc1cc([C@@H](C)CC(=O)c2ncnc3c2CCC(=O)N3)on1
InChIInChI=1S/C16H18N6O4/c1-8(11-6-12(22-26-11)20-16(25)17-2)5-10(23)14-9-3-4-13(24)21-15(9)19-7-18-14/h6-8H,3-5H2,1-2H3,(H2,17,20,22,25)(H,18,19,21,24)/t8-/m0/s1
InChIKeyBTZWLLDAGQPOMM-QMMMGPOBSA-N
MW358.36 g/mol
LogP1.48
Rot. Bonds5

About 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea

1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea (PubChem CID 58182654) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea
PubChem CID58182654
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea
SMILESCNC(=O)Nc1cc([C@@H](C)CC(=O)c2ncnc3c2CCC(=O)N3)on1
InChIInChI=1S/C16H18N6O4/c1-8(11-6-12(22-26-11)20-16(25)17-2)5-10(23)14-9-3-4-13(24)21-15(9)19-7-18-14/h6-8H,3-5H2,1-2H3,(H2,17,20,22,25)(H,18,19,21,24)/t8-/m0/s1
InChIKeyBTZWLLDAGQPOMM-QMMMGPOBSA-N
XLogP1.48
TPSA139.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea (CID 58182654) is 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea is CNC(=O)Nc1cc([C@@H](C)CC(=O)c2ncnc3c2CCC(=O)N3)on1.
What is the InChIKey of 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea?
The InChIKey is BTZWLLDAGQPOMM-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H18N6O4/c1-8(11-6-12(22-26-11)20-16(25)17-2)5-10(23)14-9-3-4-13(24)21-15(9)19-7-18-14/h6-8H,3-5H2,1-2H3,(H2,17,20,22,25)(H,18,19,21,24)/t8-/m0/s1.
What are the key properties of 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea?
1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea has a molecular weight of 358.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 58182654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).