2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide

C28H37N5O3 — CID 171722602

IUPAC2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide
SMILESO=C(NC12CCC(CC1)C2)c1cc(C(=O)NC23CCC(CC2)C3)nc(C(=O)NC23CCC(CC2)C3)n1
InChIInChI=1S/C28H37N5O3/c34-23(31-26-7-1-17(14-26)2-8-26)20-13-21(24(35)32-27-9-3-18(15-27)4-10-27)30-22(29-20)25(36)33-28-11-5-19(16-28)6-12-28/h13,17-19H,1-12,14-16H2,(H,31,34)(H,32,35)(H,33,36)
InChIKeyQMWAHJUUUZFOEW-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.66
Rot. Bonds6

About 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide

2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide (PubChem CID 171722602) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide.

Molecular Properties

Compound Name2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide
PubChem CID171722602
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide
SMILESO=C(NC12CCC(CC1)C2)c1cc(C(=O)NC23CCC(CC2)C3)nc(C(=O)NC23CCC(CC2)C3)n1
InChIInChI=1S/C28H37N5O3/c34-23(31-26-7-1-17(14-26)2-8-26)20-13-21(24(35)32-27-9-3-18(15-27)4-10-27)30-22(29-20)25(36)33-28-11-5-19(16-28)6-12-28/h13,17-19H,1-12,14-16H2,(H,31,34)(H,32,35)(H,33,36)
InChIKeyQMWAHJUUUZFOEW-UHFFFAOYSA-N
XLogP3.66
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide with MolForge

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Related Compounds

2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide
CID 171722638
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CID 90825858
N-(1-bicyclo[2.2.1]heptanyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
CID 146088861
3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid
CID 70176185
N-(1-adamantyl)-5-methyl-1,2-thiazole-3-carboxamide
CID 84577194
N-(1-adamantyl)-5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4768700
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
N-(1-bicyclo[1.1.1]pentanyl)-4-propan-2-ylpyridine-2-carboxamide
CID 176590789
N-(1-bicyclo[1.1.1]pentanyl)-3-fluoro-5-iodobenzamide
CID 172646928
N-(1-adamantyl)-5-aminopyridine-2-carboxamide
CID 81309951
N-(1-adamantyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449280
N-(1-adamantyl)-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 66373028

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide?
The IUPAC name of 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide (CID 171722602) is 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide.
What is the SMILES notation for 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide?
The canonical SMILES for 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide is O=C(NC12CCC(CC1)C2)c1cc(C(=O)NC23CCC(CC2)C3)nc(C(=O)NC23CCC(CC2)C3)n1.
What is the InChIKey of 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide?
The InChIKey is QMWAHJUUUZFOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c34-23(31-26-7-1-17(14-26)2-8-26)20-13-21(24(35)32-27-9-3-18(15-27)4-10-27)30-22(29-20)25(36)33-28-11-5-19(16-28)6-12-28/h13,17-19H,1-12,14-16H2,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide?
2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide has a molecular weight of 491.64 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide is sourced from PubChem (CID 171722602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).