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

C21H28N4O4 — CID 136665494

IUPAC7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c1OC
InChIInChI=1S/C21H28N4O4/c1-27-18-5-3-4-15(19(18)28-2)14-24-8-6-16-17(7-9-24)22-21(23-20(16)26)25-10-12-29-13-11-25/h3-5H,6-14H2,1-2H3,(H,22,23,26)
InChIKeyYDIULXYZMOYAMH-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.22
Rot. Bonds5

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

7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665494) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665494
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOc1cccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c1OC
InChIInChI=1S/C21H28N4O4/c1-27-18-5-3-4-15(19(18)28-2)14-24-8-6-16-17(7-9-24)22-21(23-20(16)26)25-10-12-29-13-11-25/h3-5H,6-14H2,1-2H3,(H,22,23,26)
InChIKeyYDIULXYZMOYAMH-UHFFFAOYSA-N
XLogP1.22
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4(1H)-Pyrimidinone, 5,6-dimethyl-2-((4-(3-(1-piperidinylmethyl)phenoxy)-2-butenyl)amino)-, monohydrochloride, (Z)-
CID 135521763
4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one
CID 135483993
2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136076914
2-(dimethylamino)-7-[3-(trifluoromethoxy)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665808
14-Methoxy-12-oxa-2,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),7,13(18),14,16-pentaene-3,9,11-trione
CID 136817322
2-(Dimethylamino)-7-[(2,4,5-trimethoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665481
2-[2-[benzyl(methyl)amino]-4-methyl-6-oxopyrimidin-1-yl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 91913742
2-[4-(Methoxymethyl)-2-(morpholin-4-YL)-6-oxo-1,6-dihydropyrimidin-1-YL]-N-[(3-methoxyphenyl)methyl]acetamide
CID 91903932
2-[4-Ethyl-2-(morpholin-4-YL)-6-oxo-1,6-dihydropyrimidin-1-YL]-N-[(3-methoxyphenyl)methyl]acetamide
CID 91903984
N-[(3,4-Dimethoxyphenyl)methyl]-2-[4-ethyl-2-(morpholin-4-YL)-6-oxo-1,6-dihydropyrimidin-1-YL]acetamide
CID 91903992
N-[(3-Methoxyphenyl)methyl]-2-[4-methyl-2-(morpholin-4-YL)-6-oxo-1,6-dihydropyrimidin-1-YL]acetamide
CID 91904027
2-(Dimethylamino)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665445

Frequently Asked Questions

What is the IUPAC name of 7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665494) is 7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COc1cccc(CN2CCc3nc(N4CCOCC4)[nH]c(=O)c3CC2)c1OC.
What is the InChIKey of 7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is YDIULXYZMOYAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-27-18-5-3-4-15(19(18)28-2)14-24-8-6-16-17(7-9-24)22-21(23-20(16)26)25-10-12-29-13-11-25/h3-5H,6-14H2,1-2H3,(H,22,23,26).
What are the key properties of 7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 400.48 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,3-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).