7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C18H24N4O2S — CID 136816267

IUPAC7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1cc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)cs1
InChIInChI=1S/C18H24N4O2S/c1-13-10-14(12-25-13)11-21-4-2-15-16(3-5-21)19-18(20-17(15)23)22-6-8-24-9-7-22/h10,12H,2-9,11H2,1H3,(H,19,20,23)
InChIKeyQIURMMIDBPIUJJ-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.58
Rot. Bonds3

About 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136816267) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136816267
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1cc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)cs1
InChIInChI=1S/C18H24N4O2S/c1-13-10-14(12-25-13)11-21-4-2-15-16(3-5-21)19-18(20-17(15)23)22-6-8-24-9-7-22/h10,12H,2-9,11H2,1H3,(H,19,20,23)
InChIKeyQIURMMIDBPIUJJ-UHFFFAOYSA-N
XLogP1.58
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-methylbutyl)-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136880722
7-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136735468
7-[(3,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665523
2-morpholin-4-yl-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719804
7-[(4-bromophenyl)methyl]-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665826
7-(1H-indol-6-ylmethyl)-2-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665527
2-methyl-7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763211
6-(cyclopropanecarbonyl)-2-[1-[(5-methylthiophen-3-yl)methyl]piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796067
7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665557
7,7-dimethyl-2-morpholin-4-yl-3,5,6,8-tetrahydroquinazolin-4-one
CID 137185703
2-[1-(cyclobutanecarbonyl)piperidin-4-yl]-6-[(5-methylthiophen-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796031
2-[(3S)-3-methylpiperidin-1-yl]-6-[(4-morpholin-4-ylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136819821

Frequently Asked Questions

What is the IUPAC name of 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136816267) is 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1cc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)cs1.
What is the InChIKey of 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is QIURMMIDBPIUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-13-10-14(12-25-13)11-21-4-2-15-16(3-5-21)19-18(20-17(15)23)22-6-8-24-9-7-22/h10,12H,2-9,11H2,1H3,(H,19,20,23).
What are the key properties of 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 360.48 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methylthiophen-3-yl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136816267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).