N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide

C24H21N5O4 — CID 146676966

IUPACN-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1
InChIInChI=1S/C24H21N5O4/c30-22-13-33-20-11-17(5-8-19(20)27-22)24(32)29(18-6-7-18)12-15-1-3-16(4-2-15)23(31)28-21-9-10-25-14-26-21/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,30)(H,25,26,28,31)
InChIKeyKOZGEDUWAQFVAV-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.86
Rot. Bonds6

About N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide

N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 146676966) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
PubChem CID146676966
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC NameN-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1
InChIInChI=1S/C24H21N5O4/c30-22-13-33-20-11-17(5-8-19(20)27-22)24(32)29(18-6-7-18)12-15-1-3-16(4-2-15)23(31)28-21-9-10-25-14-26-21/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,30)(H,25,26,28,31)
InChIKeyKOZGEDUWAQFVAV-UHFFFAOYSA-N
XLogP2.86
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide (CID 146676966) is N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1.
What is the InChIKey of N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is KOZGEDUWAQFVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c30-22-13-33-20-11-17(5-8-19(20)27-22)24(32)29(18-6-7-18)12-15-1-3-16(4-2-15)23(31)28-21-9-10-25-14-26-21/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,30)(H,25,26,28,31).
What are the key properties of N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide?
N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 146676966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).