4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

C13H18F3N7 — CID 133314334

IUPAC4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)n1cnnc1CNc1nc(N(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N7/c1-8(2)23-7-18-21-11(23)6-17-12-19-9(13(14,15)16)5-10(20-12)22(3)4/h5,7-8H,6H2,1-4H3,(H,17,19,20)
InChIKeyJWSIPTOBWOWKNI-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.35
Rot. Bonds5

About 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 133314334) has the molecular formula C13H18F3N7 and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID133314334
Molecular FormulaC13H18F3N7
Molecular Weight329.33 g/mol
Exact Mass329.16
IUPAC Name4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)n1cnnc1CNc1nc(N(C)C)cc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N7/c1-8(2)23-7-18-21-11(23)6-17-12-19-9(13(14,15)16)5-10(20-12)22(3)4/h5,7-8H,6H2,1-4H3,(H,17,19,20)
InChIKeyJWSIPTOBWOWKNI-UHFFFAOYSA-N
XLogP2.35
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N,4-N-dimethyl-2-N-[2-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 133289533
(2S)-1-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxypropan-2-ol
CID 95771269
(2R)-1-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxypropan-2-ol
CID 95771270
4-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-N,N-diethylbenzamide
CID 78870763
4-N-[1-(dimethylamino)propan-2-yl]-4-N-ethyl-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 103192516
4-N,4-N-dimethyl-2-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 133378151
3-[2-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethylsulfanyl]propan-1-ol
CID 111104935
2-N-[(1-methoxycyclobutyl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 133460079
N-[3-[[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]-2-methylbutanamide
CID 78897830
4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115393954
2-N-(5-cyclopropyl-1-methylpyrazol-3-yl)-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 167951590
4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695467

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 133314334) is 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is CC(C)n1cnnc1CNc1nc(N(C)C)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is JWSIPTOBWOWKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N7/c1-8(2)23-7-18-21-11(23)6-17-12-19-9(13(14,15)16)5-10(20-12)22(3)4/h5,7-8H,6H2,1-4H3,(H,17,19,20).
What are the key properties of 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 329.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 133314334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).