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

C19H26N4O3 — CID 136665466

IUPAC7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1OC
InChIInChI=1S/C19H26N4O3/c1-22(2)19-20-15-8-10-23(9-7-14(15)18(24)21-19)12-13-5-6-16(25-3)17(11-13)26-4/h5-6,11H,7-10,12H2,1-4H3,(H,20,21,24)
InChIKeyBUAQOSMGIIKXBK-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.45
Rot. Bonds5

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

7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665466) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665466
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1OC
InChIInChI=1S/C19H26N4O3/c1-22(2)19-20-15-8-10-23(9-7-14(15)18(24)21-19)12-13-5-6-16(25-3)17(11-13)26-4/h5-6,11H,7-10,12H2,1-4H3,(H,20,21,24)
InChIKeyBUAQOSMGIIKXBK-UHFFFAOYSA-N
XLogP1.45
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6-dimethylpyrimidin-4(3H)-one
CID 135515832
4-Hydroxy-6-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carbonitrile
CID 135448857
4-(2H-1,3-benzodioxol-5-yl)-6-hydroxy-2-piperidino-5-pyrimidinecarbonitrile
CID 135468324
2-[(3,4-dimethoxybenzyl)amino]-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1265172
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135400059
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propylpyrimidin-4(3H)-one
CID 135400081
2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135462205
2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-phenyl-4(3H)-pyrimidinone
CID 135465190
2-amino-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136216655
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-6-isopropyl-3H-pyrimidin-4-one
CID 135477217
CID 44246403
CID 44246403
2-[(3,4-dimethoxybenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1263334

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665466) is 7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1OC.
What is the InChIKey of 7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is BUAQOSMGIIKXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-22(2)19-20-15-8-10-23(9-7-14(15)18(24)21-19)12-13-5-6-16(25-3)17(11-13)26-4/h5-6,11H,7-10,12H2,1-4H3,(H,20,21,24).
What are the key properties of 7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 358.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dimethoxyphenyl)methyl]-2-(dimethylamino)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).