N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide

C21H24ClN5O3 — CID 53116180

IUPACN-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(CC)c1=O
InChIInChI=1S/C21H24ClN5O3/c1-4-6-11-25(3)17(28)13-27-20(29)16-12-23-18(14-7-9-15(22)10-8-14)24-19(16)26(5-2)21(27)30/h7-10,12H,4-6,11,13H2,1-3H3
InChIKeyGIRUMTUHTWLMKU-UHFFFAOYSA-N
MW429.91 g/mol
LogP2.55
Rot. Bonds7

About N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide

N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide (PubChem CID 53116180) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide
PubChem CID53116180
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC NameN-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(CC)c1=O
InChIInChI=1S/C21H24ClN5O3/c1-4-6-11-25(3)17(28)13-27-20(29)16-12-23-18(14-7-9-15(22)10-8-14)24-19(16)26(5-2)21(27)30/h7-10,12H,4-6,11,13H2,1-3H3
InChIKeyGIRUMTUHTWLMKU-UHFFFAOYSA-N
XLogP2.55
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide?
The IUPAC name of N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide (CID 53116180) is N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide is CCCCN(C)C(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(CC)c1=O.
What is the InChIKey of N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide?
The InChIKey is GIRUMTUHTWLMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-4-6-11-25(3)17(28)13-27-20(29)16-12-23-18(14-7-9-15(22)10-8-14)24-19(16)26(5-2)21(27)30/h7-10,12H,4-6,11,13H2,1-3H3.
What are the key properties of N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide?
N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide has a molecular weight of 429.91 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[7-(4-chlorophenyl)-1-ethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 53116180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).