ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate

C16H23ClFN3O2 — CID 86714789

IUPACethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate
SMILESCCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCCCC1
InChIInChI=1S/C16H23ClFN3O2/c1-3-23-13(22)9-12(16(2)7-5-4-6-8-16)20-14-11(18)10-19-15(17)21-14/h10,12H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyHPPPFVUTCYVXGO-UHFFFAOYSA-N
MW343.83 g/mol
LogP3.97
Rot. Bonds6

About ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate

ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate (PubChem CID 86714789) has the molecular formula C16H23ClFN3O2 and a molecular weight of 343.83 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate
PubChem CID86714789
Molecular FormulaC16H23ClFN3O2
Molecular Weight343.83 g/mol
Exact Mass343.15
IUPAC Nameethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate
SMILESCCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCCCC1
InChIInChI=1S/C16H23ClFN3O2/c1-3-23-13(22)9-12(16(2)7-5-4-6-8-16)20-14-11(18)10-19-15(17)21-14/h10,12H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyHPPPFVUTCYVXGO-UHFFFAOYSA-N
XLogP3.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate?
The IUPAC name of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate (CID 86714789) is ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate?
The canonical SMILES for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate is CCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCCCC1.
What is the InChIKey of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate?
The InChIKey is HPPPFVUTCYVXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3O2/c1-3-23-13(22)9-12(16(2)7-5-4-6-8-16)20-14-11(18)10-19-15(17)21-14/h10,12H,3-9H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate?
ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate has a molecular weight of 343.83 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclohexyl)propanoate is sourced from PubChem (CID 86714789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).