5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine

C10H13FN6 — CID 80753523

IUPAC5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(F)c(NCCCn2ccnc2)n1
InChIInChI=1S/C10H13FN6/c11-8-6-15-10(12)16-9(8)14-2-1-4-17-5-3-13-7-17/h3,5-7H,1-2,4H2,(H3,12,14,15,16)
InChIKeyXIDDKEIWCUUHCJ-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.90
Rot. Bonds5

About 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine

5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 80753523) has the molecular formula C10H13FN6 and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID80753523
Molecular FormulaC10H13FN6
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(F)c(NCCCn2ccnc2)n1
InChIInChI=1S/C10H13FN6/c11-8-6-15-10(12)16-9(8)14-2-1-4-17-5-3-13-7-17/h3,5-7H,1-2,4H2,(H3,12,14,15,16)
InChIKeyXIDDKEIWCUUHCJ-UHFFFAOYSA-N
XLogP0.90
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-propan-2-ylpyrimidin-2-amine
CID 58227157
N-butyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227326
1-Ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 134135736
1-Ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134143521
4-Imidazol-1-yl-2-(4-methyl-piperazin-1-yl)-pyrimidine
CID 10824197
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-propan-2-ylpyrimidin-2-amine
CID 118725542
4-Imidazol-1-yl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25130230
1-Ethyl-3-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134138382
1-Ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea
CID 134150613
1-Ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea
CID 134151972
4-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 49856639
4-N-[(3R)-pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 49857010

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine (CID 80753523) is 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine is Nc1ncc(F)c(NCCCn2ccnc2)n1.
What is the InChIKey of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is XIDDKEIWCUUHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6/c11-8-6-15-10(12)16-9(8)14-2-1-4-17-5-3-13-7-17/h3,5-7H,1-2,4H2,(H3,12,14,15,16).
What are the key properties of 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine?
5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 236.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80753523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).