(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone

C15H17N5O — CID 97381269

IUPAC(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
SMILESCCc1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C15H17N5O/c1-2-12-11-3-7-20(8-4-13(11)19-10-18-12)15(21)14-9-16-5-6-17-14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyOWGPTFZCQOEBHX-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.07
Rot. Bonds2

About (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone

(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone (PubChem CID 97381269) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
PubChem CID97381269
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
SMILESCCc1ncnc2c1CCN(C(=O)c1cnccn1)CC2
InChIInChI=1S/C15H17N5O/c1-2-12-11-3-7-20(8-4-13(11)19-10-18-12)15(21)14-9-16-5-6-17-14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyOWGPTFZCQOEBHX-UHFFFAOYSA-N
XLogP1.07
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
CID 97381400
1-(pyrazine-2-carbonyl)-1,4-diazepan-5-one
CID 62046605
(1,1-dioxo-1,4-thiazinan-4-yl)-pyrazin-2-ylmethanone
CID 110743459
2-chloro-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108569993
(3-ethyl-4-hydroxypyrrolidin-1-yl)-pyrazin-2-ylmethanone
CID 136518326
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108545155
2-[4-(pyrazine-2-carbonyl)piperazin-1-yl]butanenitrile
CID 105351139
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 108536995
[4-methyl-4-(methylamino)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 115304614
[4-(2-hydroxyethyl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 121200756
2-methylpropyl 4-(pyrazine-2-carbonyl)piperazine-1-carboxylate
CID 108569986
(3-ethylpiperidin-1-yl)-pyrazin-2-ylmethanone
CID 86981201

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The IUPAC name of (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone (CID 97381269) is (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone.
What is the SMILES notation for (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The canonical SMILES for (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone is CCc1ncnc2c1CCN(C(=O)c1cnccn1)CC2.
What is the InChIKey of (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
The InChIKey is OWGPTFZCQOEBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-2-12-11-3-7-20(8-4-13(11)19-10-18-12)15(21)14-9-16-5-6-17-14/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone?
(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone has a molecular weight of 283.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone is sourced from PubChem (CID 97381269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).