methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate

C20H26N4O3 — CID 156534852

IUPACmethyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(CN)NC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C20H26N4O3/c1-12-15(18(25)24-16(10-21)19(26)27-5)11-22-17(23-12)13-6-8-14(9-7-13)20(2,3)4/h6-9,11,16H,10,21H2,1-5H3,(H,24,25)
InChIKeyJECJVRMMKWISNC-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.98
Rot. Bonds5

About methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate

methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate (PubChem CID 156534852) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate
PubChem CID156534852
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Namemethyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(CN)NC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C20H26N4O3/c1-12-15(18(25)24-16(10-21)19(26)27-5)11-22-17(23-12)13-6-8-14(9-7-13)20(2,3)4/h6-9,11,16H,10,21H2,1-5H3,(H,24,25)
InChIKeyJECJVRMMKWISNC-UHFFFAOYSA-N
XLogP1.98
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate (CID 156534852) is methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate is COC(=O)C(CN)NC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1C.
What is the InChIKey of methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate?
The InChIKey is JECJVRMMKWISNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-12-15(18(25)24-16(10-21)19(26)27-5)11-22-17(23-12)13-6-8-14(9-7-13)20(2,3)4/h6-9,11,16H,10,21H2,1-5H3,(H,24,25).
What are the key properties of methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate?
methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate has a molecular weight of 370.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 156534852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).