(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H22N6O4 — CID 2142080

IUPAC(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2[C@H](c2ccc(OCC(N)=O)c(OC)c2)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C22H22N6O4/c1-13-19(21(30)27-15-6-4-3-5-7-15)20(28-22(26-13)24-12-25-28)14-8-9-16(17(10-14)31-2)32-11-18(23)29/h3-10,12,19-20H,1,11H2,2H3,(H2,23,29)(H,27,30)(H,24,25,26)/t19-,20+/m0/s1
InChIKeyCYGMYGVCRDVJCX-VQTJNVASSA-N
MW434.46 g/mol
LogP1.93
Rot. Bonds7

About (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2142080) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2142080
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2[C@H](c2ccc(OCC(N)=O)c(OC)c2)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C22H22N6O4/c1-13-19(21(30)27-15-6-4-3-5-7-15)20(28-22(26-13)24-12-25-28)14-8-9-16(17(10-14)31-2)32-11-18(23)29/h3-10,12,19-20H,1,11H2,2H3,(H2,23,29)(H,27,30)(H,24,25,26)/t19-,20+/m0/s1
InChIKeyCYGMYGVCRDVJCX-VQTJNVASSA-N
XLogP1.93
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4750338
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4070842
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4070844
(5R,6R,7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135958827
7-(2,3-dimethoxyphenyl)-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4069600
7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4608855
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1162431
ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 4109089
1-[7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 4255758
2-methoxyethyl 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135672005
7-(3-hydroxyphenyl)-5-methylidene-N-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3284416
2-[2-methoxy-4-(8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetamide
CID 135671868

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2142080) is (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C=C1Nc2ncnn2[C@H](c2ccc(OCC(N)=O)c(OC)c2)[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CYGMYGVCRDVJCX-VQTJNVASSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-13-19(21(30)27-15-6-4-3-5-7-15)20(28-22(26-13)24-12-25-28)14-8-9-16(17(10-14)31-2)32-11-18(23)29/h3-10,12,19-20H,1,11H2,2H3,(H2,23,29)(H,27,30)(H,24,25,26)/t19-,20+/m0/s1.
What are the key properties of (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2142080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).