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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Related Compounds

Bicyclo[2.2.2]aoctane-a2-acarboxylic acid, 3-a[(2-achloro-a5-afluoro-a4-apyrimidinyl)aamino]a-a, ethyl ester, (2S,a3S)a-
CID 118085242
methyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 134361425
trans-ethyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 11529374
ethyl (2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 57602697
trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 58601038
ethyl (2R)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 71137712
trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 71137713
(1R,3S)-methyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanecarboxylate
CID 86667436
ethyl 2-((3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-(nitromethyl)cyclohexyl)ethanoate
CID 86667445
ethyl 2-((1S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-hydroxycyclohexyl)ethanoate
CID 86667446
(1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 86667448
(1R,3S)-ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexane-carboxylate
CID 86667449

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).