2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one

C14H17N5O3 — CID 938485

IUPAC2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one
SMILESCc1cc(C)n(-c2ncc3c(n2)N(CCO)CCOC3=O)n1
InChIInChI=1S/C14H17N5O3/c1-9-7-10(2)19(17-9)14-15-8-11-12(16-14)18(3-5-20)4-6-22-13(11)21/h7-8,20H,3-6H2,1-2H3
InChIKeyIQROGKFRSIENIV-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.25
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one

2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one (PubChem CID 938485) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one
PubChem CID938485
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one
SMILESCc1cc(C)n(-c2ncc3c(n2)N(CCO)CCOC3=O)n1
InChIInChI=1S/C14H17N5O3/c1-9-7-10(2)19(17-9)14-15-8-11-12(16-14)18(3-5-20)4-6-22-13(11)21/h7-8,20H,3-6H2,1-2H3
InChIKeyIQROGKFRSIENIV-UHFFFAOYSA-N
XLogP0.25
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 4-(cyclopentylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 931812
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]pyrimidine-5-carboxylate
CID 1980481
4-(Cyclohexylamino)-2-(3,5-dimethyl-1-pyrazolyl)-5-pyrimidinecarboxylic acid ethyl ester
CID 662276
ethyl 4-(2,6-dimethylmorpholin-4-yl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine-5-carboxylate
CID 663171
Ethyl 4-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 663249
2-(3,5-Dimethylpyrazol-1-yl)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one
CID 936962
Ethyl 4-(diethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 662721
ethyl 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-((2-hydroxyethyl)amino)pyrimidine-5-carboxylate
CID 2048125
2-(3,5-Dimethyl-1-pyrazolyl)-4-(4-morpholinyl)-5-pyrimidinecarboxylic acid ethyl ester
CID 662981
ethyl 5-amino-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazole-4-carboxylate
CID 692270
ethyl 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-(methylamino)pyrimidine-5-carboxylate
CID 663107
ethyl 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine-5-carboxylate
CID 663302

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one (CID 938485) is 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one is Cc1cc(C)n(-c2ncc3c(n2)N(CCO)CCOC3=O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one?
The InChIKey is IQROGKFRSIENIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-9-7-10(2)19(17-9)14-15-8-11-12(16-14)18(3-5-20)4-6-22-13(11)21/h7-8,20H,3-6H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one?
2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one has a molecular weight of 303.32 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-9-(2-hydroxyethyl)-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-5-one is sourced from PubChem (CID 938485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).