tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate

C19H25ClN4O3 — CID 165478374

IUPACtert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate
SMILESCCc1c(Cl)nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1=O
InChIInChI=1S/C19H25ClN4O3/c1-5-14-16(20)21-15-7-6-13(12-24(15)17(14)25)22-8-10-23(11-9-22)18(26)27-19(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyAYXVYNWVFAWGBD-UHFFFAOYSA-N
MW392.89 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate

tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate (PubChem CID 165478374) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate
PubChem CID165478374
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Nametert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate
SMILESCCc1c(Cl)nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1=O
InChIInChI=1S/C19H25ClN4O3/c1-5-14-16(20)21-15-7-6-13(12-24(15)17(14)25)22-8-10-23(11-9-22)18(26)27-19(2,3)4/h6-7,12H,5,8-11H2,1-4H3
InChIKeyAYXVYNWVFAWGBD-UHFFFAOYSA-N
XLogP2.97
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 170316305
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate (CID 165478374) is tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate is CCc1c(Cl)nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1=O.
What is the InChIKey of tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate?
The InChIKey is AYXVYNWVFAWGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-5-14-16(20)21-15-7-6-13(12-24(15)17(14)25)22-8-10-23(11-9-22)18(26)27-19(2,3)4/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate?
tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-3-ethyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 165478374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).