4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C14H13F3N6 — CID 171597629

IUPAC4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cccc3c2cnn3C)ncc1C(F)(F)F
InChIInChI=1S/C14H13F3N6/c1-18-12-9(14(15,16)17)7-19-13(22-12)21-10-4-3-5-11-8(10)6-20-23(11)2/h3-7H,1-2H3,(H2,18,19,21,22)
InChIKeyMQCAILYOPNIRBJ-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.17
Rot. Bonds3

About 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 171597629) has the molecular formula C14H13F3N6 and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID171597629
Molecular FormulaC14H13F3N6
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC Name4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cccc3c2cnn3C)ncc1C(F)(F)F
InChIInChI=1S/C14H13F3N6/c1-18-12-9(14(15,16)17)7-19-13(22-12)21-10-4-3-5-11-8(10)6-20-23(11)2/h3-7H,1-2H3,(H2,18,19,21,22)
InChIKeyMQCAILYOPNIRBJ-UHFFFAOYSA-N
XLogP3.17
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propanenitrile
CID 171597800
2-methyl-1-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]propan-2-ol
CID 171597767
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-morpholin-4-ylmethanone
CID 171597779
4-N-methyl-2-N-(1-methyl-5-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093451
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
4-N-cyclopropyl-2-N-(1-cyclopropylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597579
2-N-(1-butylindazol-4-yl)-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597659
4-N-cyclopropyl-2-N-[1-(2-methoxyethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597757
4-N-cyclopropyl-2-N-(1-methylsulfonylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597590
2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile
CID 171597792
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 171597629) is 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cccc3c2cnn3C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is MQCAILYOPNIRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6/c1-18-12-9(14(15,16)17)7-19-13(22-12)21-10-4-3-5-11-8(10)6-20-23(11)2/h3-7H,1-2H3,(H2,18,19,21,22).
What are the key properties of 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 322.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-(1-methylindazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171597629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).