7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C14H17N3O — CID 97381245

IUPAC7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1ncnc2c1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C14H17N3O/c1-11-13-2-5-17(8-12-4-7-18-9-12)6-3-14(13)16-10-15-11/h4,7,9-10H,2-3,5-6,8H2,1H3
InChIKeyKANQKWROIAVWJV-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.98
Rot. Bonds2

About 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97381245) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97381245
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1ncnc2c1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C14H17N3O/c1-11-13-2-5-17(8-12-4-7-18-9-12)6-3-14(13)16-10-15-11/h4,7,9-10H,2-3,5-6,8H2,1H3
InChIKeyKANQKWROIAVWJV-UHFFFAOYSA-N
XLogP1.98
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-benzyl-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59447643
7-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404757
N-(furan-3-ylmethyl)-7-(1H-imidazol-5-ylmethyl)-N-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 56911660
1-tert-butyl-4-(furan-3-ylmethyl)piperazine
CID 159431968
4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381263
3-(dimethylamino)-7-(furan-3-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463619
7-[(4-methoxyphenyl)methyl]-4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97389091
2-(5-fluoro-2-pyridinyl)-1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131683785
7-(furan-3-ylmethyl)-3-pyrimidin-5-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97389658
4-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381363
1-(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-phenoxyethanone
CID 97404764
N-[[5-(furan-3-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl]methyl]-N-methylpropan-2-amine
CID 97410170

Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97381245) is 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Cc1ncnc2c1CCN(Cc1ccoc1)CC2.
What is the InChIKey of 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is KANQKWROIAVWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-11-13-2-5-17(8-12-4-7-18-9-12)6-3-14(13)16-10-15-11/h4,7,9-10H,2-3,5-6,8H2,1H3.
What are the key properties of 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 243.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-ylmethyl)-4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97381245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).