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

C26H36N6O4 — CID 46913471

IUPACtert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H36N6O4/c1-6-27-24(33)28-19-9-7-18(8-10-19)22-29-21-11-12-31(25(34)36-26(3,4)5)15-20(21)23(30-22)32-13-14-35-16-17(32)2/h7-10,17H,6,11-16H2,1-5H3,(H2,27,28,33)/t17-/m0/s1
InChIKeyHMKOBOLUIOUHOS-KRWDZBQOSA-N
MW496.61 g/mol
LogP3.80
Rot. Bonds4

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

tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 46913471) has the molecular formula C26H36N6O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID46913471
Molecular FormulaC26H36N6O4
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Nametert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H36N6O4/c1-6-27-24(33)28-19-9-7-18(8-10-19)22-29-21-11-12-31(25(34)36-26(3,4)5)15-20(21)23(30-22)32-13-14-35-16-17(32)2/h7-10,17H,6,11-16H2,1-5H3,(H2,27,28,33)/t17-/m0/s1
InChIKeyHMKOBOLUIOUHOS-KRWDZBQOSA-N
XLogP3.80
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.80
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-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 46913471) is tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-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-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is HMKOBOLUIOUHOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H36N6O4/c1-6-27-24(33)28-19-9-7-18(8-10-19)22-29-21-11-12-31(25(34)36-26(3,4)5)15-20(21)23(30-22)32-13-14-35-16-17(32)2/h7-10,17H,6,11-16H2,1-5H3,(H2,27,28,33)/t17-/m0/s1.
What are the key properties of tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 3.80, 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-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46913471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).