1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea

C28H34N6O2 — CID 44814559

IUPAC1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C28H34N6O2/c1-2-29-28(35)30-23-10-8-22(9-11-23)26-31-25-13-15-33(20-21-6-4-3-5-7-21)14-12-24(25)27(32-26)34-16-18-36-19-17-34/h3-11H,2,12-20H2,1H3,(H2,29,30,35)
InChIKeyDPFTWJSXPSZNKS-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.72
Rot. Bonds6

About 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea

1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea (PubChem CID 44814559) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea
PubChem CID44814559
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C28H34N6O2/c1-2-29-28(35)30-23-10-8-22(9-11-23)26-31-25-13-15-33(20-21-6-4-3-5-7-21)14-12-24(25)27(32-26)34-16-18-36-19-17-34/h3-11H,2,12-20H2,1H3,(H2,29,30,35)
InChIKeyDPFTWJSXPSZNKS-UHFFFAOYSA-N
XLogP3.72
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea with MolForge

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Related Compounds

1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 46913264
1-[4-(6-acetyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]-3-ethylurea
CID 143936129
1-ethyl-3-[4-(7-methylsulfanyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 143936009
1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239355
1-ethyl-3-[4-[4-morpholin-4-yl-7-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 143935936
1-ethyl-3-[4-[4-morpholin-4-yl-6-(pyridine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea;molecular hydrogen
CID 143935992
1-ethyl-3-[4-[7-(5-methylfuran-2-carbonyl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239382
1-ethyl-3-[4-[4-morpholin-4-yl-7-(4-morpholin-4-ylpyrimidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67176993
1-[4-(7-cyclopropylsulfanyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea
CID 143936074
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59239136

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea?
The IUPAC name of 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea (CID 44814559) is 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(Cc2ccccc2)CC3)cc1.
What is the InChIKey of 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea?
The InChIKey is DPFTWJSXPSZNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-2-29-28(35)30-23-10-8-22(9-11-23)26-31-25-13-15-33(20-21-6-4-3-5-7-21)14-12-24(25)27(32-26)34-16-18-36-19-17-34/h3-11H,2,12-20H2,1H3,(H2,29,30,35).
What are the key properties of 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea?
1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea has a molecular weight of 486.62 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-benzyl-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl)phenyl]-3-ethylurea is sourced from PubChem (CID 44814559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).