methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate

C21H25N5O7 — CID 66668160

IUPACmethyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(N3CCCOC3=O)cc(N3CCN(C)CC3)cn2c(=O)c1OC(C)=O
InChIInChI=1S/C21H25N5O7/c1-13(27)33-17-16(20(29)31-3)22-18-15(25-5-4-10-32-21(25)30)11-14(12-26(18)19(17)28)24-8-6-23(2)7-9-24/h11-12H,4-10H2,1-3H3
InChIKeyYUWKXPXDNPHDNJ-UHFFFAOYSA-N
MW459.46 g/mol
LogP0.50
Rot. Bonds4

About methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate

methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate (PubChem CID 66668160) has the molecular formula C21H25N5O7 and a molecular weight of 459.46 g/mol. Its IUPAC name is methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate
PubChem CID66668160
Molecular FormulaC21H25N5O7
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Namemethyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(N3CCCOC3=O)cc(N3CCN(C)CC3)cn2c(=O)c1OC(C)=O
InChIInChI=1S/C21H25N5O7/c1-13(27)33-17-16(20(29)31-3)22-18-15(25-5-4-10-32-21(25)30)11-14(12-26(18)19(17)28)24-8-6-23(2)7-9-24/h11-12H,4-10H2,1-3H3
InChIKeyYUWKXPXDNPHDNJ-UHFFFAOYSA-N
XLogP0.50
TPSA122.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate (CID 66668160) is methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate is COC(=O)c1nc2c(N3CCCOC3=O)cc(N3CCN(C)CC3)cn2c(=O)c1OC(C)=O.
What is the InChIKey of methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate?
The InChIKey is YUWKXPXDNPHDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O7/c1-13(27)33-17-16(20(29)31-3)22-18-15(25-5-4-10-32-21(25)30)11-14(12-26(18)19(17)28)24-8-6-23(2)7-9-24/h11-12H,4-10H2,1-3H3.
What are the key properties of methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate?
methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-7-(4-methylpiperazin-1-yl)-4-oxo-9-(2-oxo-1,3-oxazinan-3-yl)pyrido[1,2-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 66668160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).