3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid

C18H26N6O3 — CID 142170417

IUPAC3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1
InChIInChI=1S/C18H26N6O3/c25-16(26)5-8-21-18(27)24-11-9-23(10-12-24)15-4-1-3-14(13-15)22-17-19-6-2-7-20-17/h1,3-4,13H,2,5-12H2,(H,21,27)(H,25,26)(H2,19,20,22)
InChIKeyPENSVQUEOGNOSY-UHFFFAOYSA-N
MW374.45 g/mol
LogP0.75
Rot. Bonds5

About 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid

3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 142170417) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid
PubChem CID142170417
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1
InChIInChI=1S/C18H26N6O3/c25-16(26)5-8-21-18(27)24-11-9-23(10-12-24)15-4-1-3-14(13-15)22-17-19-6-2-7-20-17/h1,3-4,13H,2,5-12H2,(H,21,27)(H,25,26)(H2,19,20,22)
InChIKeyPENSVQUEOGNOSY-UHFFFAOYSA-N
XLogP0.75
TPSA109.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
4-(3-acetamidophenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105854
3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017871
4-(3-acetamidophenyl)-N-butylpiperazine-1-carboxamide
CID 113103906
3-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 57289759
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915187
4-(3-acetamidophenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105364
4-(3-chlorophenyl)-N-propylpiperazine-1-carboxamide
CID 17444568
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533
4-(3-methylphenyl)-N-[3-(4-methylphenyl)-3-oxopropyl]piperazine-1-carboxamide
CID 108874685
3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059541
3-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017791

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid (CID 142170417) is 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1.
What is the InChIKey of 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is PENSVQUEOGNOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c25-16(26)5-8-21-18(27)24-11-9-23(10-12-24)15-4-1-3-14(13-15)22-17-19-6-2-7-20-17/h1,3-4,13H,2,5-12H2,(H,21,27)(H,25,26)(H2,19,20,22).
What are the key properties of 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid?
3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 374.45 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 142170417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).