N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C18H25N5O — CID 138000187

IUPACN-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(C(C)(C)CN(C)C(=O)c2nc3n(n2)CCCN3)cc1
InChIInChI=1S/C18H25N5O/c1-13-6-8-14(9-7-13)18(2,3)12-22(4)16(24)15-20-17-19-10-5-11-23(17)21-15/h6-9H,5,10-12H2,1-4H3,(H,19,20,21)
InChIKeyKKMNJPCEVZPWQO-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.45
Rot. Bonds4

About N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 138000187) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID138000187
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC NameN-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccc(C(C)(C)CN(C)C(=O)c2nc3n(n2)CCCN3)cc1
InChIInChI=1S/C18H25N5O/c1-13-6-8-14(9-7-13)18(2,3)12-22(4)16(24)15-20-17-19-10-5-11-23(17)21-15/h6-9H,5,10-12H2,1-4H3,(H,19,20,21)
InChIKeyKKMNJPCEVZPWQO-UHFFFAOYSA-N
XLogP2.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 138000187) is N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(C(C)(C)CN(C)C(=O)c2nc3n(n2)CCCN3)cc1.
What is the InChIKey of N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KKMNJPCEVZPWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-13-6-8-14(9-7-13)18(2,3)12-22(4)16(24)15-20-17-19-10-5-11-23(17)21-15/h6-9H,5,10-12H2,1-4H3,(H,19,20,21).
What are the key properties of N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-2-(4-methylphenyl)propyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 138000187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).