1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea

C27H30N6O3 — CID 59239089

IUPAC1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C27H30N6O3/c1-2-28-27(35)29-21-10-8-19(9-11-21)24-30-23-18-33(26(34)20-6-4-3-5-7-20)13-12-22(23)25(31-24)32-14-16-36-17-15-32/h3-11H,2,12-18H2,1H3,(H2,28,29,35)
InChIKeyZJTUKGNZFLSUBN-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.32
Rot. Bonds5

About 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea

1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea (PubChem CID 59239089) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea
PubChem CID59239089
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C27H30N6O3/c1-2-28-27(35)29-21-10-8-19(9-11-21)24-30-23-18-33(26(34)20-6-4-3-5-7-20)13-12-22(23)25(31-24)32-14-16-36-17-15-32/h3-11H,2,12-18H2,1H3,(H2,28,29,35)
InChIKeyZJTUKGNZFLSUBN-UHFFFAOYSA-N
XLogP3.32
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea?
The IUPAC name of 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea (CID 59239089) is 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1.
What is the InChIKey of 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea?
The InChIKey is ZJTUKGNZFLSUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-2-28-27(35)29-21-10-8-19(9-11-21)24-30-23-18-33(26(34)20-6-4-3-5-7-20)13-12-22(23)25(31-24)32-14-16-36-17-15-32/h3-11H,2,12-18H2,1H3,(H2,28,29,35).
What are the key properties of 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea?
1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea has a molecular weight of 486.58 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]-3-ethylurea is sourced from PubChem (CID 59239089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).