methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate

C20H26N4O2 — CID 133350088

IUPACmethyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1nc(-c2ccccn2)nc2c1CCC2
InChIInChI=1S/C20H26N4O2/c1-19(2,18(25)26-5)20(3,4)24-16-13-9-8-11-14(13)22-17(23-16)15-10-6-7-12-21-15/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,23,24)
InChIKeyISHCAGUJUOHMRK-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.42
Rot. Bonds5

About methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate

methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate (PubChem CID 133350088) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate
PubChem CID133350088
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Namemethyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate
SMILESCOC(=O)C(C)(C)C(C)(C)Nc1nc(-c2ccccn2)nc2c1CCC2
InChIInChI=1S/C20H26N4O2/c1-19(2,18(25)26-5)20(3,4)24-16-13-9-8-11-14(13)22-17(23-16)15-10-6-7-12-21-15/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,23,24)
InChIKeyISHCAGUJUOHMRK-UHFFFAOYSA-N
XLogP3.42
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate?
The IUPAC name of methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate (CID 133350088) is methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate?
The canonical SMILES for methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate is COC(=O)C(C)(C)C(C)(C)Nc1nc(-c2ccccn2)nc2c1CCC2.
What is the InChIKey of methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate?
The InChIKey is ISHCAGUJUOHMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-19(2,18(25)26-5)20(3,4)24-16-13-9-8-11-14(13)22-17(23-16)15-10-6-7-12-21-15/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,23,24).
What are the key properties of methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate?
methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate has a molecular weight of 354.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3-trimethyl-3-[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 133350088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).