N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide

C25H17Cl6N5O3 — CID 3588078

IUPACN,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N(c3ccc(Cl)c(Cl)c3)C12
InChIInChI=1S/C25H17Cl6N5O3/c26-16-5-2-13(10-19(16)29)32-22(37)33-8-1-9-34-23(33)35(14-3-6-17(27)20(30)11-14)25(39)36(24(34)38)15-4-7-18(28)21(31)12-15/h2-7,10-12,23H,1,8-9H2,(H,32,37)
InChIKeyVDSZZQLNZGNJCG-UHFFFAOYSA-N
MW648.16 g/mol
LogP8.70
Rot. Bonds3

About N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide

N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide (PubChem CID 3588078) has the molecular formula C25H17Cl6N5O3 and a molecular weight of 648.16 g/mol. Its IUPAC name is N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide.

Molecular Properties

Compound NameN,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide
PubChem CID3588078
Molecular FormulaC25H17Cl6N5O3
Molecular Weight648.16 g/mol
Exact Mass644.95
IUPAC NameN,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N(c3ccc(Cl)c(Cl)c3)C12
InChIInChI=1S/C25H17Cl6N5O3/c26-16-5-2-13(10-19(16)29)32-22(37)33-8-1-9-34-23(33)35(14-3-6-17(27)20(30)11-14)25(39)36(24(34)38)15-4-7-18(28)21(31)12-15/h2-7,10-12,23H,1,8-9H2,(H,32,37)
InChIKeyVDSZZQLNZGNJCG-UHFFFAOYSA-N
XLogP8.70
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.16
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide?
The IUPAC name of N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide (CID 3588078) is N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide.
What is the SMILES notation for N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide?
The canonical SMILES for N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCN2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N(c3ccc(Cl)c(Cl)c3)C12.
What is the InChIKey of N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide?
The InChIKey is VDSZZQLNZGNJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl6N5O3/c26-16-5-2-13(10-19(16)29)32-22(37)33-8-1-9-34-23(33)35(14-3-6-17(27)20(30)11-14)25(39)36(24(34)38)15-4-7-18(28)21(31)12-15/h2-7,10-12,23H,1,8-9H2,(H,32,37).
What are the key properties of N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide?
N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide has a molecular weight of 648.16 g/mol, XLogP of 8.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,3-tris(3,4-dichlorophenyl)-2,4-dioxo-6,7,8,9a-tetrahydropyrimido[1,2-a][1,3,5]triazine-9-carboxamide is sourced from PubChem (CID 3588078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).