tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

C23H30N4O3 — CID 166816015

IUPACtert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)OC(C)(C)C)CC4)CC2)c1
InChIInChI=1S/C23H30N4O3/c1-14(2)15-10-16(12-24-11-15)23(7-8-23)20-25-18-6-9-27(13-17(18)19(28)26-20)21(29)30-22(3,4)5/h10-12,14H,6-9,13H2,1-5H3,(H,25,26,28)
InChIKeyIXKBUQLXWJOMHS-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 166816015) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID166816015
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)OC(C)(C)C)CC4)CC2)c1
InChIInChI=1S/C23H30N4O3/c1-14(2)15-10-16(12-24-11-15)23(7-8-23)20-25-18-6-9-27(13-17(18)19(28)26-20)21(29)30-22(3,4)5/h10-12,14H,6-9,13H2,1-5H3,(H,25,26,28)
InChIKeyIXKBUQLXWJOMHS-UHFFFAOYSA-N
XLogP3.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (CID 166816015) is tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)c1cncc(C2(c3nc4c(c(=O)[nH]3)CN(C(=O)OC(C)(C)C)CC4)CC2)c1.
What is the InChIKey of tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is IXKBUQLXWJOMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-14(2)15-10-16(12-24-11-15)23(7-8-23)20-25-18-6-9-27(13-17(18)19(28)26-20)21(29)30-22(3,4)5/h10-12,14H,6-9,13H2,1-5H3,(H,25,26,28).
What are the key properties of tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-[1-(5-propan-2-yl-3-pyridinyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166816015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).