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

C27H29N5O4 — CID 44816634

IUPAC[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C27H29N5O4/c1-2-28-27(34)36-21-10-8-19(9-11-21)24-29-23-18-32(26(33)20-6-4-3-5-7-20)13-12-22(23)25(30-24)31-14-16-35-17-15-31/h3-11H,2,12-18H2,1H3,(H,28,34)
InChIKeyPJUTWGKLVJYVSJ-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.29
Rot. Bonds5

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

[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate (PubChem CID 44816634) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is [4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate
PubChem CID44816634
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C27H29N5O4/c1-2-28-27(34)36-21-10-8-19(9-11-21)24-29-23-18-32(26(33)20-6-4-3-5-7-20)13-12-22(23)25(30-24)31-14-16-35-17-15-31/h3-11H,2,12-18H2,1H3,(H,28,34)
InChIKeyPJUTWGKLVJYVSJ-UHFFFAOYSA-N
XLogP3.29
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate?
The IUPAC name of [4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate (CID 44816634) is [4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate.
What is the SMILES notation for [4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate?
The canonical SMILES for [4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate is CCNC(=O)Oc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2ccccc2)C3)cc1.
What is the InChIKey of [4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate?
The InChIKey is PJUTWGKLVJYVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-2-28-27(34)36-21-10-8-19(9-11-21)24-29-23-18-32(26(33)20-6-4-3-5-7-20)13-12-22(23)25(30-24)31-14-16-35-17-15-31/h3-11H,2,12-18H2,1H3,(H,28,34).
What are the key properties of [4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate?
[4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate has a molecular weight of 487.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-benzoyl-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl] N-ethylcarbamate is sourced from PubChem (CID 44816634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).