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

C20H28N4O4 — CID 136665481

IUPAC2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C20H28N4O4/c1-23(2)20-21-15-7-9-24(8-6-14(15)19(25)22-20)12-13-10-17(27-4)18(28-5)11-16(13)26-3/h10-11H,6-9,12H2,1-5H3,(H,21,22,25)
InChIKeyFEBXMXAZMAOEOY-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.46
Rot. Bonds6

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

2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665481) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665481
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C20H28N4O4/c1-23(2)20-21-15-7-9-24(8-6-14(15)19(25)22-20)12-13-10-17(27-4)18(28-5)11-16(13)26-3/h10-11H,6-9,12H2,1-5H3,(H,21,22,25)
InChIKeyFEBXMXAZMAOEOY-UHFFFAOYSA-N
XLogP1.46
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 136140390
2-amino-6-oxo-4-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 135912060
2-[(3,4,5-trimethoxybenzyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136240502
4-(trifluoromethyl)-2-[(3,4,5-trimethoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 172437224
7-[(2,3-Dimethoxyphenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665494
2-(Dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665445
7-[(3,4-Dimethoxyphenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665466
2-(Dimethylamino)-7-[(2,3,4-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665479
2-(Dimethylamino)-7-[(3,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665486
2-(Dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665487
2-(Morpholin-4-YL)-7-[(2,3,4-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665490
7-[(4-Ethoxy-3-methoxyphenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665491

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665481) is 2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1cc(OC)c(OC)cc1CN1CCc2nc(N(C)C)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is FEBXMXAZMAOEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-23(2)20-21-15-7-9-24(8-6-14(15)19(25)22-20)12-13-10-17(27-4)18(28-5)11-16(13)26-3/h10-11H,6-9,12H2,1-5H3,(H,21,22,25).
What are the key properties of 2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 388.47 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).