N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide

C28H28ClFN4O2 — CID 11283540

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide
SMILESCCC(c1nc2ccccn2c(=O)c1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C28H28ClFN4O2/c1-2-24(33(16-8-14-31)27(35)21-13-12-20(30)18-23(21)29)26-22(17-19-9-4-3-5-10-19)28(36)34-15-7-6-11-25(34)32-26/h3-7,9-13,15,18,24H,2,8,14,16-17,31H2,1H3
InChIKeyBJGKRMJKIZNHHT-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.02
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide (PubChem CID 11283540) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide
PubChem CID11283540
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide
SMILESCCC(c1nc2ccccn2c(=O)c1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C28H28ClFN4O2/c1-2-24(33(16-8-14-31)27(35)21-13-12-20(30)18-23(21)29)26-22(17-19-9-4-3-5-10-19)28(36)34-15-7-6-11-25(34)32-26/h3-7,9-13,15,18,24H,2,8,14,16-17,31H2,1H3
InChIKeyBJGKRMJKIZNHHT-UHFFFAOYSA-N
XLogP5.02
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide (CID 11283540) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide is CCC(c1nc2ccccn2c(=O)c1Cc1ccccc1)N(CCCN)C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide?
The InChIKey is BJGKRMJKIZNHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c1-2-24(33(16-8-14-31)27(35)21-13-12-20(30)18-23(21)29)26-22(17-19-9-4-3-5-10-19)28(36)34-15-7-6-11-25(34)32-26/h3-7,9-13,15,18,24H,2,8,14,16-17,31H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide has a molecular weight of 507.01 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)propyl]-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 11283540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).