2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C13H19F3N4S — CID 107298718

IUPAC2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCC2CCSC2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4S/c1-2-4-17-12-19-10(13(14,15)16)6-11(20-12)18-7-9-3-5-21-8-9/h6,9H,2-5,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyPAVDNPZOMOPBKH-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.48
Rot. Bonds6

About 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 107298718) has the molecular formula C13H19F3N4S and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID107298718
Molecular FormulaC13H19F3N4S
Molecular Weight320.38 g/mol
Exact Mass320.13
IUPAC Name2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCCNc1nc(NCC2CCSC2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4S/c1-2-4-17-12-19-10(13(14,15)16)6-11(20-12)18-7-9-3-5-21-8-9/h6,9H,2-5,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyPAVDNPZOMOPBKH-UHFFFAOYSA-N
XLogP3.48
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,4-N-bis(cyclopropylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 133334171
4-N-(oxan-4-yl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564199
6-propoxy-4-N-propyl-2-N-(thiolan-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 107298768
4-N-(2,2-dimethylcyclopropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564776
2-hydrazinyl-6-methyl-N-(thiolan-3-ylmethyl)pyrimidin-4-amine
CID 107298910
4-(cyclopentylmethylsulfanyl)-N-propyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566838
6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine
CID 107298863
4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565870
4-N-(3-methylsulfinylpropyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565866
2-N,4-N-bis(thiolan-3-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 75422707
3-methyl-3-[[2-(propylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 114565961
3-[[2-(propylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 114565668

Frequently Asked Questions

What is the IUPAC name of 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 107298718) is 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is CCCNc1nc(NCC2CCSC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is PAVDNPZOMOPBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4S/c1-2-4-17-12-19-10(13(14,15)16)6-11(20-12)18-7-9-3-5-21-8-9/h6,9H,2-5,7-8H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 320.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 107298718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).