5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide

C25H22N4O3 — CID 166981637

IUPAC5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide
SMILESCn1cncc(-c2ccc(C3(NC(=O)c4cc(Cc5ccccc5)on4)CC3)cc2)c1=O
InChIInChI=1S/C25H22N4O3/c1-29-16-26-15-21(24(29)31)18-7-9-19(10-8-18)25(11-12-25)27-23(30)22-14-20(32-28-22)13-17-5-3-2-4-6-17/h2-10,14-16H,11-13H2,1H3,(H,27,30)
InChIKeyVLPIEYPVDOIDLJ-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.45
Rot. Bonds6

About 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide (PubChem CID 166981637) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide
PubChem CID166981637
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide
SMILESCn1cncc(-c2ccc(C3(NC(=O)c4cc(Cc5ccccc5)on4)CC3)cc2)c1=O
InChIInChI=1S/C25H22N4O3/c1-29-16-26-15-21(24(29)31)18-7-9-19(10-8-18)25(11-12-25)27-23(30)22-14-20(32-28-22)13-17-5-3-2-4-6-17/h2-10,14-16H,11-13H2,1H3,(H,27,30)
InChIKeyVLPIEYPVDOIDLJ-UHFFFAOYSA-N
XLogP3.45
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide (CID 166981637) is 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide is Cn1cncc(-c2ccc(C3(NC(=O)c4cc(Cc5ccccc5)on4)CC3)cc2)c1=O.
What is the InChIKey of 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide?
The InChIKey is VLPIEYPVDOIDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-29-16-26-15-21(24(29)31)18-7-9-19(10-8-18)25(11-12-25)27-23(30)22-14-20(32-28-22)13-17-5-3-2-4-6-17/h2-10,14-16H,11-13H2,1H3,(H,27,30).
What are the key properties of 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[1-[4-(1-methyl-6-oxopyrimidin-5-yl)phenyl]cyclopropyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166981637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).