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

C20H28N4O3 — CID 136665445

IUPAC2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1OC
InChIInChI=1S/C20H28N4O3/c1-5-27-17-7-6-14(12-18(17)26-4)13-24-10-8-15-16(9-11-24)21-20(23(2)3)22-19(15)25/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,22,25)
InChIKeyKDYJTRVZXWBBFN-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.84
Rot. Bonds6

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

2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665445) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665445
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1OC
InChIInChI=1S/C20H28N4O3/c1-5-27-17-7-6-14(12-18(17)26-4)13-24-10-8-15-16(9-11-24)21-20(23(2)3)22-19(15)25/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,22,25)
InChIKeyKDYJTRVZXWBBFN-UHFFFAOYSA-N
XLogP1.84
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.84
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
Ign 2098
CID 135483992
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-amino-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 136216655
2-amino-4-[4-(2,2-dimethylpropoxy)-3-(trifluoromethoxy)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136245107
4(1H)-Pyrimidinone, 5,6-dimethyl-2-((4-(3-(1-piperidinylmethyl)phenoxy)-2-butenyl)amino)-, monohydrochloride, (Z)-
CID 135521763
2-[(3,4-dimethoxybenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1263334
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-ethyl-6-methylpyrimidin-4(3H)-one
CID 135515831
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-5-pentylpyrimidin-4(3H)-one
CID 135519728
4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one
CID 135483993
1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 46889088

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665445) is 2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1OC.
What is the InChIKey of 2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is KDYJTRVZXWBBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-27-17-7-6-14(12-18(17)26-4)13-24-10-8-15-16(9-11-24)21-20(23(2)3)22-19(15)25/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,22,25).
What are the key properties of 2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 372.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).