methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate

C19H30N4O4 — CID 162626203

IUPACmethyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCC(=O)OC)CC[C@H]1Nc1ncc(CC)cn1
InChIInChI=1S/C19H30N4O4/c1-4-8-27-16-9-14(18(25)20-12-17(24)26-3)6-7-15(16)23-19-21-10-13(5-2)11-22-19/h10-11,14-16H,4-9,12H2,1-3H3,(H,20,25)(H,21,22,23)/t14-,15+,16+/m0/s1
InChIKeyPBJQLYUUKAFROI-ARFHVFGLSA-N
MW378.47 g/mol
LogP1.70
Rot. Bonds9

About methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate

methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate (PubChem CID 162626203) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate
PubChem CID162626203
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Namemethyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCC(=O)OC)CC[C@H]1Nc1ncc(CC)cn1
InChIInChI=1S/C19H30N4O4/c1-4-8-27-16-9-14(18(25)20-12-17(24)26-3)6-7-15(16)23-19-21-10-13(5-2)11-22-19/h10-11,14-16H,4-9,12H2,1-3H3,(H,20,25)(H,21,22,23)/t14-,15+,16+/m0/s1
InChIKeyPBJQLYUUKAFROI-ARFHVFGLSA-N
XLogP1.70
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate (CID 162626203) is methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate is CCCO[C@@H]1C[C@@H](C(=O)NCC(=O)OC)CC[C@H]1Nc1ncc(CC)cn1.
What is the InChIKey of methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate?
The InChIKey is PBJQLYUUKAFROI-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-4-8-27-16-9-14(18(25)20-12-17(24)26-3)6-7-15(16)23-19-21-10-13(5-2)11-22-19/h10-11,14-16H,4-9,12H2,1-3H3,(H,20,25)(H,21,22,23)/t14-,15+,16+/m0/s1.
What are the key properties of methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate?
methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate has a molecular weight of 378.47 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,3R,4R)-4-[(5-ethylpyrimidin-2-yl)amino]-3-propoxycyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 162626203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).