ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate

C19H19N5O2 — CID 135368013

IUPACethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
InChIInChI=1S/C19H19N5O2/c1-2-26-18(25)19(7-3-8-19)24-17-14-6-11-21-12-15(14)22-16(23-17)13-4-9-20-10-5-13/h4-6,9-12H,2-3,7-8H2,1H3,(H,22,23,24)
InChIKeyOSIDZXHCCXCWJQ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.98
Rot. Bonds5

About ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate

ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate (PubChem CID 135368013) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate
PubChem CID135368013
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Nameethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1
InChIInChI=1S/C19H19N5O2/c1-2-26-18(25)19(7-3-8-19)24-17-14-6-11-21-12-15(14)22-16(23-17)13-4-9-20-10-5-13/h4-6,9-12H,2-3,7-8H2,1H3,(H,22,23,24)
InChIKeyOSIDZXHCCXCWJQ-UHFFFAOYSA-N
XLogP2.98
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate (CID 135368013) is ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate is CCOC(=O)C1(Nc2nc(-c3ccncc3)nc3cnccc23)CCC1.
What is the InChIKey of ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate?
The InChIKey is OSIDZXHCCXCWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-2-26-18(25)19(7-3-8-19)24-17-14-6-11-21-12-15(14)22-16(23-17)13-4-9-20-10-5-13/h4-6,9-12H,2-3,7-8H2,1H3,(H,22,23,24).
What are the key properties of ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate?
ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 135368013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).