3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid

C15H22ClN3O3 — CID 119190217

IUPAC3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C15H22ClN3O3/c1-9(2)8-19(6-5-12(20)21)15(22)13-11(16)7-17-14(18-13)10(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyOAUFKBGEOKSCAR-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.83
Rot. Bonds7

About 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid

3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190217) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID119190217
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C15H22ClN3O3/c1-9(2)8-19(6-5-12(20)21)15(22)13-11(16)7-17-14(18-13)10(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyOAUFKBGEOKSCAR-UHFFFAOYSA-N
XLogP2.83
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N,N-bis(2-methylpropyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62015370
3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153220
5-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
CID 82009834
N-(2-amino-2-oxoethyl)-5-chloro-N-ethyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 103101766
N-(2-aminoethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119382250
5-chloro-N-(2-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 112754436
5-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 62014799
methyl 2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-propan-2-ylamino]acetate
CID 62016564
5-chloro-N-ethyl-N-phenyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 62020747
5-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62160184
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944
N-(1-aminopropan-2-yl)-5-chloro-N-methyl-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119581566

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid (CID 119190217) is 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1nc(C(C)C)ncc1Cl.
What is the InChIKey of 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is OAUFKBGEOKSCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-9(2)8-19(6-5-12(20)21)15(22)13-11(16)7-17-14(18-13)10(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,20,21).
What are the key properties of 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid?
3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 327.81 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).