3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide

C23H25N7O3 — CID 58477173

IUPAC3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
SMILESCOCCCOc1cnc(-c2cccc(Cc3nnc4ncc(C(=O)N(C)C)cn34)c2)nc1
InChIInChI=1S/C23H25N7O3/c1-29(2)22(31)18-12-26-23-28-27-20(30(23)15-18)11-16-6-4-7-17(10-16)21-24-13-19(14-25-21)33-9-5-8-32-3/h4,6-7,10,12-15H,5,8-9,11H2,1-3H3
InChIKeyQQENKPNSRBNRIK-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.29
Rot. Bonds9

About 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide

3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide (PubChem CID 58477173) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
PubChem CID58477173
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
SMILESCOCCCOc1cnc(-c2cccc(Cc3nnc4ncc(C(=O)N(C)C)cn34)c2)nc1
InChIInChI=1S/C23H25N7O3/c1-29(2)22(31)18-12-26-23-28-27-20(30(23)15-18)11-16-6-4-7-17(10-16)21-24-13-19(14-25-21)33-9-5-8-32-3/h4,6-7,10,12-15H,5,8-9,11H2,1-3H3
InChIKeyQQENKPNSRBNRIK-UHFFFAOYSA-N
XLogP2.29
TPSA107.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide (CID 58477173) is 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide is COCCCOc1cnc(-c2cccc(Cc3nnc4ncc(C(=O)N(C)C)cn34)c2)nc1.
What is the InChIKey of 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide?
The InChIKey is QQENKPNSRBNRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-29(2)22(31)18-12-26-23-28-27-20(30(23)15-18)11-16-6-4-7-17(10-16)21-24-13-19(14-25-21)33-9-5-8-32-3/h4,6-7,10,12-15H,5,8-9,11H2,1-3H3.
What are the key properties of 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide?
3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 58477173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).