3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid

C16H27N5O4 — CID 142076912

IUPAC3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid
SMILESCC1(C)CCN=C(NC(=O)CCCN2CCN(CCC(=O)O)C2=O)N1
InChIInChI=1S/C16H27N5O4/c1-16(2)6-7-17-14(19-16)18-12(22)4-3-8-20-10-11-21(15(20)25)9-5-13(23)24/h3-11H2,1-2H3,(H,23,24)(H2,17,18,19,22)
InChIKeyIDBXIKDKILVNDU-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.22
Rot. Bonds7

About 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid

3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid (PubChem CID 142076912) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid
PubChem CID142076912
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Name3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid
SMILESCC1(C)CCN=C(NC(=O)CCCN2CCN(CCC(=O)O)C2=O)N1
InChIInChI=1S/C16H27N5O4/c1-16(2)6-7-17-14(19-16)18-12(22)4-3-8-20-10-11-21(15(20)25)9-5-13(23)24/h3-11H2,1-2H3,(H,23,24)(H2,17,18,19,22)
InChIKeyIDBXIKDKILVNDU-UHFFFAOYSA-N
XLogP0.22
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid with MolForge

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Related Compounds

3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoyl]piperazine-1-carbonyl]amino]-2-methylpropanoic acid
CID 59881669
3-[3-[4-(4,6-Diazaspiro[2.5]oct-5-en-5-ylamino)-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 142076892
3-[2-Oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid
CID 142076910

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid (CID 142076912) is 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid is CC1(C)CCN=C(NC(=O)CCCN2CCN(CCC(=O)O)C2=O)N1.
What is the InChIKey of 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid?
The InChIKey is IDBXIKDKILVNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O4/c1-16(2)6-7-17-14(19-16)18-12(22)4-3-8-20-10-11-21(15(20)25)9-5-13(23)24/h3-11H2,1-2H3,(H,23,24)(H2,17,18,19,22).
What are the key properties of 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid?
3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(6,6-dimethyl-4,5-dihydro-1H-pyrimidin-2-yl)amino]-4-oxobutyl]-2-oxoimidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 142076912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).