N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide

C16H20N6O — CID 3363508

IUPACN-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(N)=Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H20N6O/c1-4-14(23)20-12-5-7-13(8-6-12)21-15(17)22-16-18-10(2)9-11(3)19-16/h5-9H,4H2,1-3H3,(H,20,23)(H3,17,18,19,21,22)
InChIKeyJUFMPFXTTABSMC-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.50
Rot. Bonds4

About N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide

N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide (PubChem CID 3363508) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
PubChem CID3363508
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC NameN-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(N)=Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H20N6O/c1-4-14(23)20-12-5-7-13(8-6-12)21-15(17)22-16-18-10(2)9-11(3)19-16/h5-9H,4H2,1-3H3,(H,20,23)(H3,17,18,19,21,22)
InChIKeyJUFMPFXTTABSMC-UHFFFAOYSA-N
XLogP2.50
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylphenyl)guanidine
CID 2864540
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-sulfamoylphenyl)guanidine
CID 2873992
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine
CID 58638776
propan-2-yl 2-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]acetate
CID 2926873
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-ethylphenyl)guanidine
CID 2886994
N-(4,6-dimethylpyrimidin-2-yl)-4-(propanoylamino)benzamide
CID 3254451
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide
CID 135465299
1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 58638812
2-(4,6-dimethylpyrimidin-2-yl)-1-(3-fluoro-4-pentoxyphenyl)guanidine
CID 11551941
2-(4,6-dimethylpyrimidin-2-yl)-1-[4-pentoxy-3-(trifluoromethyl)phenyl]guanidine
CID 58638829
N-[4-[(2-aminoacetyl)amino]phenyl]propanamide
CID 43708679
2-(4,6-dimethylpyrimidin-2-yl)-1-(3-methoxy-4-phenylphenyl)guanidine
CID 11537543

Frequently Asked Questions

What is the IUPAC name of N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide (CID 3363508) is N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(N)=Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide?
The InChIKey is JUFMPFXTTABSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-4-14(23)20-12-5-7-13(8-6-12)21-15(17)22-16-18-10(2)9-11(3)19-16/h5-9H,4H2,1-3H3,(H,20,23)(H3,17,18,19,21,22).
What are the key properties of N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide?
N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide has a molecular weight of 312.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide is sourced from PubChem (CID 3363508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).