tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C23H32N8O4 — CID 146223700

IUPACtert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCN(C(=O)OC(C)(C)C)C4)CC2)nc1N
InChIInChI=1S/C23H32N8O4/c1-5-34-19(32)16-13-26-21(28-18(16)24)30-10-8-29(9-11-30)20-25-12-15-14-31(7-6-17(15)27-20)22(33)35-23(2,3)4/h12-13H,5-11,14H2,1-4H3,(H2,24,26,28)
InChIKeyYXPKJSFHRPTSBW-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.65
Rot. Bonds4

About tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 146223700) has the molecular formula C23H32N8O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID146223700
Molecular FormulaC23H32N8O4
Molecular Weight484.56 g/mol
Exact Mass484.25
IUPAC Nametert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCN(C(=O)OC(C)(C)C)C4)CC2)nc1N
InChIInChI=1S/C23H32N8O4/c1-5-34-19(32)16-13-26-21(28-18(16)24)30-10-8-29(9-11-30)20-25-12-15-14-31(7-6-17(15)27-20)22(33)35-23(2,3)4/h12-13H,5-11,14H2,1-4H3,(H2,24,26,28)
InChIKeyYXPKJSFHRPTSBW-UHFFFAOYSA-N
XLogP1.65
TPSA139.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 146223700) is tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cnc(N2CCN(c3ncc4c(n3)CCN(C(=O)OC(C)(C)C)C4)CC2)nc1N.
What is the InChIKey of tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is YXPKJSFHRPTSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O4/c1-5-34-19(32)16-13-26-21(28-18(16)24)30-10-8-29(9-11-30)20-25-12-15-14-31(7-6-17(15)27-20)22(33)35-23(2,3)4/h12-13H,5-11,14H2,1-4H3,(H2,24,26,28).
What are the key properties of tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 146223700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).