pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

C18H16N6O — CID 97389081

IUPACpyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESO=C(c1cnccn1)N1CCc2ncnc(-c3cccnc3)c2CC1
InChIInChI=1S/C18H16N6O/c25-18(16-11-20-6-7-21-16)24-8-3-14-15(4-9-24)22-12-23-17(14)13-2-1-5-19-10-13/h1-2,5-7,10-12H,3-4,8-9H2
InChIKeyDOHSPTIJMHKLNC-UHFFFAOYSA-N
MW332.37 g/mol
LogP1.57
Rot. Bonds2

About pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone

pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (PubChem CID 97389081) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.

Molecular Properties

Compound Namepyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
PubChem CID97389081
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Namepyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
SMILESO=C(c1cnccn1)N1CCc2ncnc(-c3cccnc3)c2CC1
InChIInChI=1S/C18H16N6O/c25-18(16-11-20-6-7-21-16)24-8-3-14-15(4-9-24)22-12-23-17(14)13-2-1-5-19-10-13/h1-2,5-7,10-12H,3-4,8-9H2
InChIKeyDOHSPTIJMHKLNC-UHFFFAOYSA-N
XLogP1.57
TPSA84.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
13-Benzyl-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470723
2-Ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470725
2-Ethyl-9-methyl-13-(3-phenylpropyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470726
5,11-Dihydro-11-ethyl-5-methyl-8-[2-(pyrid-4-yl)ethyl]-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
CID 470729
2-Ethyl-9-methyl-13-[2-(pyridin-3-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470730
2-Ethyl-9-methyl-13-[2-(pyridin-2-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470731
2-Ethyl-9-methyl-13-[2-(pyrimidin-5-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470732
2-Ethyl-5-iodo-9-methyl-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470744
2-Ethyl-5-fluoro-9-methyl-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470745
2-Ethyl-9-methyl-10-oxo-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonitrile
CID 470747
2-Ethyl-9-methyl-13-[2-(2-methylpyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470752

Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The IUPAC name of pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone (CID 97389081) is pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone.
What is the SMILES notation for pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The canonical SMILES for pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is O=C(c1cnccn1)N1CCc2ncnc(-c3cccnc3)c2CC1.
What is the InChIKey of pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
The InChIKey is DOHSPTIJMHKLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c25-18(16-11-20-6-7-21-16)24-8-3-14-15(4-9-24)22-12-23-17(14)13-2-1-5-19-10-13/h1-2,5-7,10-12H,3-4,8-9H2.
What are the key properties of pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone?
pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone has a molecular weight of 332.37 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-yl-(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone is sourced from PubChem (CID 97389081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).