N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide

C21H22ClN5O3 — CID 663505

IUPACN-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nc2n(n1)C(c1ccccc1Cl)CC(c1ccc(OC)cc1)N2
InChIInChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-7-9-14(30-2)10-8-13)11-18(27(21)26-20)15-5-3-4-6-16(15)22/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyDPVMPIVJZJFLDH-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.67
Rot. Bonds6

About N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide

N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide (PubChem CID 663505) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
PubChem CID663505
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC NameN-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nc2n(n1)C(c1ccccc1Cl)CC(c1ccc(OC)cc1)N2
InChIInChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-7-9-14(30-2)10-8-13)11-18(27(21)26-20)15-5-3-4-6-16(15)22/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyDPVMPIVJZJFLDH-UHFFFAOYSA-N
XLogP3.67
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide (CID 663505) is N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide is COCC(=O)Nc1nc2n(n1)C(c1ccccc1Cl)CC(c1ccc(OC)cc1)N2.
What is the InChIKey of N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide?
The InChIKey is DPVMPIVJZJFLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-7-9-14(30-2)10-8-13)11-18(27(21)26-20)15-5-3-4-6-16(15)22/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28).
What are the key properties of N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide?
N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide has a molecular weight of 427.89 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-chlorophenyl)-5-(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 663505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).