N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine

C22H30N4O2 — CID 72911909

IUPACN,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCc1nc2c(c(N(C)CCCCN3CCOCC3)n1)Cc1ccccc1OC2
InChIInChI=1S/C22H30N4O2/c1-17-23-20-16-28-21-8-4-3-7-18(21)15-19(20)22(24-17)25(2)9-5-6-10-26-11-13-27-14-12-26/h3-4,7-8H,5-6,9-16H2,1-2H3
InChIKeyCULQLNHSAOLVNE-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.82
Rot. Bonds6

About N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine

N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (PubChem CID 72911909) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
PubChem CID72911909
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCc1nc2c(c(N(C)CCCCN3CCOCC3)n1)Cc1ccccc1OC2
InChIInChI=1S/C22H30N4O2/c1-17-23-20-16-28-21-8-4-3-7-18(21)15-19(20)22(24-17)25(2)9-5-6-10-26-11-13-27-14-12-26/h3-4,7-8H,5-6,9-16H2,1-2H3
InChIKeyCULQLNHSAOLVNE-UHFFFAOYSA-N
XLogP2.82
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6S)-4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 97437352
N-methyl-N-(oxan-4-ylmethyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72868057
4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
CID 72845078
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858
N-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 67379055
N-methyl-N-(2-morpholin-4-ylethyl)-1,2-benzothiazol-3-amine
CID 54360291
3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72888449
N-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxol-5-amine
CID 121230567
N-methyl-3-morpholin-4-yl-N-propylpropan-1-amine
CID 146735339
N-methyl-4-(1-methylimidazol-2-yl)-N-(4-morpholin-4-ylbutyl)benzamide
CID 119068731
N-methyl-N-(3-morpholin-4-ylpropyl)-6-piperazin-1-ylpyridin-2-amine
CID 68559270
N-methyl-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 123906232

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The IUPAC name of N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (CID 72911909) is N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.
What is the SMILES notation for N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The canonical SMILES for N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is Cc1nc2c(c(N(C)CCCCN3CCOCC3)n1)Cc1ccccc1OC2.
What is the InChIKey of N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The InChIKey is CULQLNHSAOLVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17-23-20-16-28-21-8-4-3-7-18(21)15-19(20)22(24-17)25(2)9-5-6-10-26-11-13-27-14-12-26/h3-4,7-8H,5-6,9-16H2,1-2H3.
What are the key properties of N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine has a molecular weight of 382.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is sourced from PubChem (CID 72911909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).