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

C19H26N4O2 — CID 136665771

IUPAC2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccccc1CN1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C19H26N4O2/c1-4-25-17-8-6-5-7-14(17)13-23-11-9-15-16(10-12-23)20-19(22(2)3)21-18(15)24/h5-8H,4,9-13H2,1-3H3,(H,20,21,24)
InChIKeyFNJYLHKIUIYYJW-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.84
Rot. Bonds5

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

2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665771) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665771
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCOc1ccccc1CN1CCc2nc(N(C)C)[nH]c(=O)c2CC1
InChIInChI=1S/C19H26N4O2/c1-4-25-17-8-6-5-7-14(17)13-23-11-9-15-16(10-12-23)20-19(22(2)3)21-18(15)24/h5-8H,4,9-13H2,1-3H3,(H,20,21,24)
InChIKeyFNJYLHKIUIYYJW-UHFFFAOYSA-N
XLogP1.84
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665771) is 2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CCOc1ccccc1CN1CCc2nc(N(C)C)[nH]c(=O)c2CC1.
What is the InChIKey of 2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is FNJYLHKIUIYYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-25-17-8-6-5-7-14(17)13-23-11-9-15-16(10-12-23)20-19(22(2)3)21-18(15)24/h5-8H,4,9-13H2,1-3H3,(H,20,21,24).
What are the key properties of 2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 342.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(2-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).