ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate

C19H31N5O3 — CID 97143088

IUPACethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)N[C@H](C)c1cnc(N(C)C2CCCCC2)nc1C
InChIInChI=1S/C19H31N5O3/c1-5-27-17(25)12-21-19(26)23-14(3)16-11-20-18(22-13(16)2)24(4)15-9-7-6-8-10-15/h11,14-15H,5-10,12H2,1-4H3,(H2,21,23,26)/t14-/m1/s1
InChIKeyFMWYZMJMYADGEF-CQSZACIVSA-N
MW377.49 g/mol
LogP2.48
Rot. Bonds7

About ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate

ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate (PubChem CID 97143088) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate
PubChem CID97143088
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Nameethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)N[C@H](C)c1cnc(N(C)C2CCCCC2)nc1C
InChIInChI=1S/C19H31N5O3/c1-5-27-17(25)12-21-19(26)23-14(3)16-11-20-18(22-13(16)2)24(4)15-9-7-6-8-10-15/h11,14-15H,5-10,12H2,1-4H3,(H2,21,23,26)/t14-/m1/s1
InChIKeyFMWYZMJMYADGEF-CQSZACIVSA-N
XLogP2.48
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate (CID 97143088) is ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)N[C@H](C)c1cnc(N(C)C2CCCCC2)nc1C.
What is the InChIKey of ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate?
The InChIKey is FMWYZMJMYADGEF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-5-27-17(25)12-21-19(26)23-14(3)16-11-20-18(22-13(16)2)24(4)15-9-7-6-8-10-15/h11,14-15H,5-10,12H2,1-4H3,(H2,21,23,26)/t14-/m1/s1.
What are the key properties of ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate?
ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate has a molecular weight of 377.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-1-[2-[cyclohexyl(methyl)amino]-4-methylpyrimidin-5-yl]ethyl]carbamoylamino]acetate is sourced from PubChem (CID 97143088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).