6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine

C8H10ClF3N4 — CID 79040692

IUPAC6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NCCCC(F)(F)F)n1
InChIInChI=1S/C8H10ClF3N4/c9-5-4-6(16-7(13)15-5)14-3-1-2-8(10,11)12/h4H,1-3H2,(H3,13,14,15,16)
InChIKeyHQECYLIJGVZLDA-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.47
Rot. Bonds4

About 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine

6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine (PubChem CID 79040692) has the molecular formula C8H10ClF3N4 and a molecular weight of 254.64 g/mol. Its IUPAC name is 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine
PubChem CID79040692
Molecular FormulaC8H10ClF3N4
Molecular Weight254.64 g/mol
Exact Mass254.05
IUPAC Name6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(NCCCC(F)(F)F)n1
InChIInChI=1S/C8H10ClF3N4/c9-5-4-6(16-7(13)15-5)14-3-1-2-8(10,11)12/h4H,1-3H2,(H3,13,14,15,16)
InChIKeyHQECYLIJGVZLDA-UHFFFAOYSA-N
XLogP2.47
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-N-dodecylpyrimidine-2,4-diamine
CID 15428977
5-[(2-amino-6-chloropyrimidin-4-yl)amino]pentan-2-ol
CID 107269286
6-N-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102719029
6-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
CID 7013708
N'-(2-amino-6-chloropyrimidin-4-yl)-4,4,4-trifluorobutanehydrazide
CID 156821364
5-[(2-amino-6-chloropyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 103858567
6-chloro-N-(4,4,4-trifluorobutyl)pyridazin-3-amine
CID 115520523
6-chloro-4-N-(2,2-dimethylbutyl)pyrimidine-2,4-diamine
CID 103463549
6-chloro-4-N-[(E)-pent-3-enyl]pyrimidine-2,4-diamine
CID 103669525
6-chloro-2-N-(4,4,4-trifluorobutyl)pyridine-2,3-diamine
CID 115515354
6-chloro-4-nitro-N-(5,5,5-trifluoropentyl)pyridin-2-amine
CID 103889013
2-[3-[(2-amino-6-chloropyrimidin-4-yl)amino]propyl]cyclohexan-1-ol
CID 133384998

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine (CID 79040692) is 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine is Nc1nc(Cl)cc(NCCCC(F)(F)F)n1.
What is the InChIKey of 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine?
The InChIKey is HQECYLIJGVZLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N4/c9-5-4-6(16-7(13)15-5)14-3-1-2-8(10,11)12/h4H,1-3H2,(H3,13,14,15,16).
What are the key properties of 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine?
6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine has a molecular weight of 254.64 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(4,4,4-trifluorobutyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 79040692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).