1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C26H32N8O3 — CID 67181513

IUPAC1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCCOCC4)n2)CCN(c2nccc(OC)n2)C3)cc1
InChIInChI=1S/C26H32N8O3/c1-3-27-26(35)29-19-7-5-18(6-8-19)23-30-21-17-34(25-28-11-9-22(31-25)36-2)13-10-20(21)24(32-23)33-12-4-15-37-16-14-33/h5-9,11H,3-4,10,12-17H2,1-2H3,(H2,27,29,35)
InChIKeyJXMQEHFZEMBQTL-UHFFFAOYSA-N
MW504.60 g/mol
LogP2.87
Rot. Bonds6

About 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67181513) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID67181513
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCCOCC4)n2)CCN(c2nccc(OC)n2)C3)cc1
InChIInChI=1S/C26H32N8O3/c1-3-27-26(35)29-19-7-5-18(6-8-19)23-30-21-17-34(25-28-11-9-22(31-25)36-2)13-10-20(21)24(32-23)33-12-4-15-37-16-14-33/h5-9,11H,3-4,10,12-17H2,1-2H3,(H2,27,29,35)
InChIKeyJXMQEHFZEMBQTL-UHFFFAOYSA-N
XLogP2.87
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Related Compounds

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
N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 46913264
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
1-[4-[7-(6-cyclopropylpyrimidin-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59239133
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
methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59239136
1-ethyl-3-[4-[7-(5-methyl-6-oxo-1H-pyridin-2-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67177064
1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239364
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-cyclopropyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239107
1,1-dimethyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 44816466

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67181513) is 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCCOCC4)n2)CCN(c2nccc(OC)n2)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is JXMQEHFZEMBQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-3-27-26(35)29-19-7-5-18(6-8-19)23-30-21-17-34(25-28-11-9-22(31-25)36-2)13-10-20(21)24(32-23)33-12-4-15-37-16-14-33/h5-9,11H,3-4,10,12-17H2,1-2H3,(H2,27,29,35).
What are the key properties of 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 504.60 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[7-(4-methoxypyrimidin-2-yl)-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67181513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).