(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate

C21H18N4O7 — CID 46609577

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCc1ccc2nc(COC(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)cc(=O)n2c1
InChIInChI=1S/C21H18N4O7/c1-13-4-7-18-22-14(9-19(26)24(18)11-13)12-31-20(27)3-2-8-23-16-6-5-15(25(29)30)10-17(16)32-21(23)28/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyBOGSWYTTWRLWHG-UHFFFAOYSA-N
MW438.40 g/mol
LogP2.34
Rot. Bonds7

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate (PubChem CID 46609577) has the molecular formula C21H18N4O7 and a molecular weight of 438.40 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
PubChem CID46609577
Molecular FormulaC21H18N4O7
Molecular Weight438.40 g/mol
Exact Mass438.12
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
SMILESCc1ccc2nc(COC(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)cc(=O)n2c1
InChIInChI=1S/C21H18N4O7/c1-13-4-7-18-22-14(9-19(26)24(18)11-13)12-31-20(27)3-2-8-23-16-6-5-15(25(29)30)10-17(16)32-21(23)28/h4-7,9-11H,2-3,8,12H2,1H3
InChIKeyBOGSWYTTWRLWHG-UHFFFAOYSA-N
XLogP2.34
TPSA138.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 39968781
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061727
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 8588347
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55476281
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403446
[2-(2-acetylanilino)-2-oxoethyl] 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55403500
3-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-bromo-3-nitrobenzoate
CID 55356961
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495844
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 7542146
N-[1-(1-benzofuran-2-yl)ethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46828224

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate (CID 46609577) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate is Cc1ccc2nc(COC(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
The InChIKey is BOGSWYTTWRLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O7/c1-13-4-7-18-22-14(9-19(26)24(18)11-13)12-31-20(27)3-2-8-23-16-6-5-15(25(29)30)10-17(16)32-21(23)28/h4-7,9-11H,2-3,8,12H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate has a molecular weight of 438.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate is sourced from PubChem (CID 46609577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).