methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C22H28N6O4 — CID 46913265

IUPACmethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC)C3)cc1
InChIInChI=1S/C22H28N6O4/c1-3-23-21(29)24-16-6-4-15(5-7-16)19-25-18-14-28(22(30)31-2)9-8-17(18)20(26-19)27-10-12-32-13-11-27/h4-7H,3,8-14H2,1-2H3,(H2,23,24,29)
InChIKeyGAIJXTJKNCULPJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.25
Rot. Bonds4

About methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 46913265) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID46913265
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Namemethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC)C3)cc1
InChIInChI=1S/C22H28N6O4/c1-3-23-21(29)24-16-6-4-15(5-7-16)19-25-18-14-28(22(30)31-2)9-8-17(18)20(26-19)27-10-12-32-13-11-27/h4-7H,3,8-14H2,1-2H3,(H2,23,24,29)
InChIKeyGAIJXTJKNCULPJ-UHFFFAOYSA-N
XLogP2.25
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 46913265) is methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)OC)C3)cc1.
What is the InChIKey of methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is GAIJXTJKNCULPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-3-23-21(29)24-16-6-4-15(5-7-16)19-25-18-14-28(22(30)31-2)9-8-17(18)20(26-19)27-10-12-32-13-11-27/h4-7H,3,8-14H2,1-2H3,(H2,23,24,29).
What are the key properties of methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 46913265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).