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

C21H30N4O3 — CID 136665487

IUPAC2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1OC
InChIInChI=1S/C21H30N4O3/c1-5-12-28-18-7-6-15(13-19(18)27-4)14-25-10-8-16-17(9-11-25)22-21(24(2)3)23-20(16)26/h6-7,13H,5,8-12,14H2,1-4H3,(H,22,23,26)
InChIKeySIUBZZWBFHQYJG-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.23
Rot. Bonds7

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

2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665487) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665487
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCCCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1OC
InChIInChI=1S/C21H30N4O3/c1-5-12-28-18-7-6-15(13-19(18)27-4)14-25-10-8-16-17(9-11-25)22-21(24(2)3)23-20(16)26/h6-7,13H,5,8-12,14H2,1-4H3,(H,22,23,26)
InChIKeySIUBZZWBFHQYJG-UHFFFAOYSA-N
XLogP2.23
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665487) is 2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is CCCOc1ccc(CN2CCc3nc(N(C)C)[nH]c(=O)c3CC2)cc1OC.
What is the InChIKey of 2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is SIUBZZWBFHQYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-12-28-18-7-6-15(13-19(18)27-4)14-25-10-8-16-17(9-11-25)22-21(24(2)3)23-20(16)26/h6-7,13H,5,8-12,14H2,1-4H3,(H,22,23,26).
What are the key properties of 2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 386.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(3-methoxy-4-propoxyphenyl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).