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

C20H21N5O — CID 97389091

IUPAC7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ccc(CN2CCc3ncnc(-c4cncnc4)c3CC2)cc1
InChIInChI=1S/C20H21N5O/c1-26-17-4-2-15(3-5-17)12-25-8-6-18-19(7-9-25)23-14-24-20(18)16-10-21-13-22-11-16/h2-5,10-11,13-14H,6-9,12H2,1H3
InChIKeyFXRWRXHRCYOGFG-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.54
Rot. Bonds4

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

7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97389091) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97389091
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCOc1ccc(CN2CCc3ncnc(-c4cncnc4)c3CC2)cc1
InChIInChI=1S/C20H21N5O/c1-26-17-4-2-15(3-5-17)12-25-8-6-18-19(7-9-25)23-14-24-20(18)16-10-21-13-22-11-16/h2-5,10-11,13-14H,6-9,12H2,1H3
InChIKeyFXRWRXHRCYOGFG-UHFFFAOYSA-N
XLogP2.54
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381263
4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381363
7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930307
7-[(4-methoxyphenyl)methyl]-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930303
2-(4-chlorophenyl)-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930296
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
6-[(4-butoxyphenyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919374
7-benzyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 58378136
7-[(2-pyrimidin-5-ylpyrimidin-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 167907458
6-[(5-methoxy-3-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917067
2-cyclopropyl-7-[(4-methoxyphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930292
6-[(6-methoxy-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944171

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97389091) is 7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is COc1ccc(CN2CCc3ncnc(-c4cncnc4)c3CC2)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is FXRWRXHRCYOGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-26-17-4-2-15(3-5-17)12-25-8-6-18-19(7-9-25)23-14-24-20(18)16-10-21-13-22-11-16/h2-5,10-11,13-14H,6-9,12H2,1H3.
What are the key properties of 7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 347.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97389091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).