methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate

C14H20ClN3O2 — CID 157029698

IUPACmethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(C)c1nc(Cl)nc2c1CCC2
InChIInChI=1S/C14H20ClN3O2/c1-8(2)11(13(19)20-4)18(3)12-9-6-5-7-10(9)16-14(15)17-12/h8,11H,5-7H2,1-4H3
InChIKeyHNEIMOJWMSPZCX-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.25
Rot. Bonds4

About methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate

methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate (PubChem CID 157029698) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate
PubChem CID157029698
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Namemethyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(C)c1nc(Cl)nc2c1CCC2
InChIInChI=1S/C14H20ClN3O2/c1-8(2)11(13(19)20-4)18(3)12-9-6-5-7-10(9)16-14(15)17-12/h8,11H,5-7H2,1-4H3
InChIKeyHNEIMOJWMSPZCX-UHFFFAOYSA-N
XLogP2.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 4-chloro-5H,6H,7H-cyclopenta(d)pyrimidine-2-carboxylate
CID 66288813
N,N-bis(2-methoxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 53192852
methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
CID 163211861
ethyl 2-[[2-[C-[(1E)-2-fluorobuta-1,3-dienyl]-N-methylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate
CID 157029932
2-Chloro-4-morpholin-4-yl-6,7-dihydro-5H-cyclopentapyrimidine
CID 12602866
ethyl 4-(dipropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
CID 69444644
2-[methyl-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]acetic acid
CID 83838240
(3S)-4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-methylmorpholine
CID 87111841
methyl (3R)-3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-4,4-dimethylpentanoate
CID 145401984
tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate
CID 155350615
ethyl 2-[[2-[C-[(Z)-but-1-enyl]-N-ethylcarbonimidoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]acetate
CID 157029345
Ethyl 2-((2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino)-2-methylpropanoate
CID 157029464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate (CID 157029698) is methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate is COC(=O)C(C(C)C)N(C)c1nc(Cl)nc2c1CCC2.
What is the InChIKey of methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate?
The InChIKey is HNEIMOJWMSPZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-8(2)11(13(19)20-4)18(3)12-9-6-5-7-10(9)16-14(15)17-12/h8,11H,5-7H2,1-4H3.
What are the key properties of methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate?
methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate has a molecular weight of 297.79 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-3-methylbutanoate is sourced from PubChem (CID 157029698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).