N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine

C14H23ClFN3S — CID 123620529

IUPACN-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine
SMILESCCCCSCC(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C14H23ClFN3S/c1-5-6-7-20-9-11(14(2,3)4)18-12-10(16)8-17-13(15)19-12/h8,11H,5-7,9H2,1-4H3,(H,17,18,19)
InChIKeyBNRFNSNXKUNNOX-UHFFFAOYSA-N
MW319.88 g/mol
LogP4.63
Rot. Bonds7

About N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine

N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine (PubChem CID 123620529) has the molecular formula C14H23ClFN3S and a molecular weight of 319.88 g/mol. Its IUPAC name is N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine
PubChem CID123620529
Molecular FormulaC14H23ClFN3S
Molecular Weight319.88 g/mol
Exact Mass319.13
IUPAC NameN-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine
SMILESCCCCSCC(Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C14H23ClFN3S/c1-5-6-7-20-9-11(14(2,3)4)18-12-10(16)8-17-13(15)19-12/h8,11H,5-7,9H2,1-4H3,(H,17,18,19)
InChIKeyBNRFNSNXKUNNOX-UHFFFAOYSA-N
XLogP4.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-fluoro-N-(propan-2-yl)pyrimidin-4-amine
CID 58336990
N~2~-[2-(cyclohexylthio)ethyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine
CID 72845303
4-(t-Butylamino)-2-chloro-5-fluoropyrimidine
CID 22121226
4-N-[(3R)-2,2-dimethylpentan-3-yl]-5-fluoropyrimidine-2,4-diamine
CID 58008581
4-N-(3,3-dimethylbutan-2-yl)-5-fluoropyrimidine-2,4-diamine
CID 58008601
4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-fluoropyrimidine-2,4-diamine
CID 58008788
4-N-[(2S)-3,3-dimethylbutan-2-yl]-5-fluoropyrimidine-2,4-diamine
CID 58008822
4-N-(2,2-dimethylpentan-3-yl)-5-fluoropyrimidine-2,4-diamine
CID 58008848
4-N-[(2R)-3,3-dimethylbutan-2-yl]-5-fluoropyrimidine-2,4-diamine
CID 58009080
N-butan-2-yl-2-chloro-5-fluoropyrimidin-4-amine
CID 79080973
2-chloro-5-fluoro-N-pentan-3-ylpyrimidin-4-amine
CID 79081064
5-fluoro-4-N-(3-methylbutan-2-yl)pyrimidine-2,4-diamine
CID 80754084

Frequently Asked Questions

What is the IUPAC name of N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine?
The IUPAC name of N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine (CID 123620529) is N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine is CCCCSCC(Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine?
The InChIKey is BNRFNSNXKUNNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClFN3S/c1-5-6-7-20-9-11(14(2,3)4)18-12-10(16)8-17-13(15)19-12/h8,11H,5-7,9H2,1-4H3,(H,17,18,19).
What are the key properties of N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine?
N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine has a molecular weight of 319.88 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylsulfanyl-3,3-dimethylbutan-2-yl)-2-chloro-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 123620529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).