(2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H26N6O3 — CID 9428534

IUPAC(2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)CCc2c(C)nc3ncnn3c2C)c2ccccc2O1
InChIInChI=1S/C22H26N6O3/c1-4-11-23-21(30)19-12-27(17-7-5-6-8-18(17)31-19)20(29)10-9-16-14(2)26-22-24-13-25-28(22)15(16)3/h5-8,13,19H,4,9-12H2,1-3H3,(H,23,30)/t19-/m1/s1
InChIKeyYHDVCBOEICFEBV-LJQANCHMSA-N
MW422.49 g/mol
LogP1.99
Rot. Bonds6

About (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9428534) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9428534
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name(2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)CCc2c(C)nc3ncnn3c2C)c2ccccc2O1
InChIInChI=1S/C22H26N6O3/c1-4-11-23-21(30)19-12-27(17-7-5-6-8-18(17)31-19)20(29)10-9-16-14(2)26-22-24-13-25-28(22)15(16)3/h5-8,13,19H,4,9-12H2,1-3H3,(H,23,30)/t19-/m1/s1
InChIKeyYHDVCBOEICFEBV-LJQANCHMSA-N
XLogP1.99
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

(2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946587
(2R)-4-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101898
1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxy-N-propylpiperidine-4-carboxamide
CID 169416827
tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789286
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78797951
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157120
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41292868

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9428534) is (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)CCc2c(C)nc3ncnn3c2C)c2ccccc2O1.
What is the InChIKey of (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is YHDVCBOEICFEBV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-4-11-23-21(30)19-12-27(17-7-5-6-8-18(17)31-19)20(29)10-9-16-14(2)26-22-24-13-25-28(22)15(16)3/h5-8,13,19H,4,9-12H2,1-3H3,(H,23,30)/t19-/m1/s1.
What are the key properties of (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9428534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).