(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium

C24H19ClN5O2+ — CID 163561815

IUPAC(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium
SMILESO=C1COc2ccc(-c3ccnc([NH2+]c4cccc(Cl)c4)n3)cc2N1Cc1ccncc1
InChIInChI=1S/C24H18ClN5O2/c25-18-2-1-3-19(13-18)28-24-27-11-8-20(29-24)17-4-5-22-21(12-17)30(23(31)15-32-22)14-16-6-9-26-10-7-16/h1-13H,14-15H2,(H,27,28,29)/p+1
InChIKeyFRVMEJBQRHJJIX-UHFFFAOYSA-O
MW444.90 g/mol
LogP3.64
Rot. Bonds5

About (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium

(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium (PubChem CID 163561815) has the molecular formula C24H19ClN5O2+ and a molecular weight of 444.90 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium
PubChem CID163561815
Molecular FormulaC24H19ClN5O2+
Molecular Weight444.90 g/mol
Exact Mass444.12
IUPAC Name(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium
SMILESO=C1COc2ccc(-c3ccnc([NH2+]c4cccc(Cl)c4)n3)cc2N1Cc1ccncc1
InChIInChI=1S/C24H18ClN5O2/c25-18-2-1-3-19(13-18)28-24-27-11-8-20(29-24)17-4-5-22-21(12-17)30(23(31)15-32-22)14-16-6-9-26-10-7-16/h1-13H,14-15H2,(H,27,28,29)/p+1
InChIKeyFRVMEJBQRHJJIX-UHFFFAOYSA-O
XLogP3.64
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium?
The IUPAC name of (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium (CID 163561815) is (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium.
What is the SMILES notation for (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium?
The canonical SMILES for (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium is O=C1COc2ccc(-c3ccnc([NH2+]c4cccc(Cl)c4)n3)cc2N1Cc1ccncc1.
What is the InChIKey of (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium?
The InChIKey is FRVMEJBQRHJJIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18ClN5O2/c25-18-2-1-3-19(13-18)28-24-27-11-8-20(29-24)17-4-5-22-21(12-17)30(23(31)15-32-22)14-16-6-9-26-10-7-16/h1-13H,14-15H2,(H,27,28,29)/p+1.
What are the key properties of (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium?
(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium has a molecular weight of 444.90 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium is sourced from PubChem (CID 163561815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).