7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C17H17N7 — CID 167907458

IUPAC7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1ncc(-c2ncc(CN3CCc4cncnc4CC3)cn2)cn1
InChIInChI=1S/C17H17N7/c1-3-24(4-2-16-14(1)7-20-12-23-16)10-13-5-21-17(22-6-13)15-8-18-11-19-9-15/h5-9,11-12H,1-4,10H2
InChIKeyGIBRWIZEBDXQOA-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.32
Rot. Bonds3

About 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 167907458) has the molecular formula C17H17N7 and a molecular weight of 319.37 g/mol. Its IUPAC name is 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID167907458
Molecular FormulaC17H17N7
Molecular Weight319.37 g/mol
Exact Mass319.15
IUPAC Name7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESc1ncc(-c2ncc(CN3CCc4cncnc4CC3)cn2)cn1
InChIInChI=1S/C17H17N7/c1-3-24(4-2-16-14(1)7-20-12-23-16)10-13-5-21-17(22-6-13)15-8-18-11-19-9-15/h5-9,11-12H,1-4,10H2
InChIKeyGIBRWIZEBDXQOA-UHFFFAOYSA-N
XLogP1.32
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine with MolForge

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Related Compounds

2-pyridin-4-yl-6-(pyrimidin-5-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913429
2-pyrimidin-5-yl-6-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915304
2-phenyl-6-[(2-phenylpyrimidin-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912922
7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97389091
6-[(5-methoxy-3-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917067
4-methyl-5-[(2-pyrimidin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]-1,3-thiazole
CID 24930900
7-[(3-chlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 69329064
6-(pyrimidin-5-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 24913428
4-bromo-2-[(2-pyrimidin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methyl]-1,3-thiazole
CID 24930879
4-(5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)thiomorpholine
CID 68620526
6-(3,3-dimethylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 121183281
6-[(1-methylpyrazol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913372

Frequently Asked Questions

What is the IUPAC name of 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 167907458) is 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is c1ncc(-c2ncc(CN3CCc4cncnc4CC3)cn2)cn1.
What is the InChIKey of 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is GIBRWIZEBDXQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7/c1-3-24(4-2-16-14(1)7-20-12-23-16)10-13-5-21-17(22-6-13)15-8-18-11-19-9-15/h5-9,11-12H,1-4,10H2.
What are the key properties of 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 319.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 167907458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).