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

C18H23ClN4O3 — CID 42954938

IUPACtert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(=O)n3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C18H23ClN4O3/c1-18(2,3)26-17(25)22-8-6-21(7-9-22)12-14-10-16(24)23-11-13(19)4-5-15(23)20-14/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyNUTUCPWPOZETLL-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.40
Rot. Bonds2

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

tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 42954938) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate
PubChem CID42954938
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Nametert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(=O)n3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C18H23ClN4O3/c1-18(2,3)26-17(25)22-8-6-21(7-9-22)12-14-10-16(24)23-11-13(19)4-5-15(23)20-14/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyNUTUCPWPOZETLL-UHFFFAOYSA-N
XLogP2.40
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate (CID 42954938) is tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)n3cc(Cl)ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is NUTUCPWPOZETLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-18(2,3)26-17(25)22-8-6-21(7-9-22)12-14-10-16(24)23-11-13(19)4-5-15(23)20-14/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 42954938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).