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

C25H34N6O4 — CID 59239059

IUPACtert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H34N6O4/c1-5-26-23(32)27-18-8-6-17(7-9-18)21-28-20-10-11-31(24(33)35-25(2,3)4)16-19(20)22(29-21)30-12-14-34-15-13-30/h6-9H,5,10-16H2,1-4H3,(H2,26,27,32)
InChIKeySMLBTEJFDUUUOL-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.41
Rot. Bonds4

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

tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 59239059) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID59239059
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Nametert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H34N6O4/c1-5-26-23(32)27-18-8-6-17(7-9-18)21-28-20-10-11-31(24(33)35-25(2,3)4)16-19(20)22(29-21)30-12-14-34-15-13-30/h6-9H,5,10-16H2,1-4H3,(H2,26,27,32)
InChIKeySMLBTEJFDUUUOL-UHFFFAOYSA-N
XLogP3.41
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 59239059) is tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is SMLBTEJFDUUUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-5-26-23(32)27-18-8-6-17(7-9-18)21-28-20-10-11-31(24(33)35-25(2,3)4)16-19(20)22(29-21)30-12-14-34-15-13-30/h6-9H,5,10-16H2,1-4H3,(H2,26,27,32).
What are the key properties of tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59239059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).