2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

C19H23N3O2S — CID 131690086

IUPAC2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCOC1(CC(=O)N2CCc3ncnc(-c4ccsc4)c3CC2)CCC1
InChIInChI=1S/C19H23N3O2S/c1-24-19(6-2-7-19)11-17(23)22-8-3-15-16(4-9-22)20-13-21-18(15)14-5-10-25-12-14/h5,10,12-13H,2-4,6-9,11H2,1H3
InChIKeyFDROFHOJBKUJHP-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.09
Rot. Bonds4

About 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone

2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (PubChem CID 131690086) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
PubChem CID131690086
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
SMILESCOC1(CC(=O)N2CCc3ncnc(-c4ccsc4)c3CC2)CCC1
InChIInChI=1S/C19H23N3O2S/c1-24-19(6-2-7-19)11-17(23)22-8-3-15-16(4-9-22)20-13-21-18(15)14-5-10-25-12-14/h5,10,12-13H,2-4,6-9,11H2,1H3
InChIKeyFDROFHOJBKUJHP-UHFFFAOYSA-N
XLogP3.09
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131691389
thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462077
(1-methylcyclohex-3-en-1-yl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696712
(3-propan-2-yloxyphenyl)-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131697050
2-(1-methoxycyclobutyl)-1-thiophen-3-ylethanone
CID 103558841
2-(1-hydroxycyclobutyl)-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 131697267
6-[2-(1-methoxycyclobutyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 131690245
pyrazolo[1,5-a]pyridin-3-yl-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696717
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103520062
9-[2-(1-methoxycyclobutyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 155880057
1-(3-amino-3-methylazetidin-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103558366
3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one
CID 131691024

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The IUPAC name of 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone (CID 131690086) is 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The canonical SMILES for 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is COC1(CC(=O)N2CCc3ncnc(-c4ccsc4)c3CC2)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
The InChIKey is FDROFHOJBKUJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-24-19(6-2-7-19)11-17(23)22-8-3-15-16(4-9-22)20-13-21-18(15)14-5-10-25-12-14/h5,10,12-13H,2-4,6-9,11H2,1H3.
What are the key properties of 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone?
2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone has a molecular weight of 357.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone is sourced from PubChem (CID 131690086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).