2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine

C9H12ClF3N4 — CID 114129617

IUPAC2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine
SMILESCc1nc(Cl)nc(NC(C)CC(F)(F)F)c1N
InChIInChI=1S/C9H12ClF3N4/c1-4(3-9(11,12)13)15-7-6(14)5(2)16-8(10)17-7/h4H,3,14H2,1-2H3,(H,15,16,17)
InChIKeySUDZVUCKRPRGQC-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.77
Rot. Bonds3

About 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine

2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine (PubChem CID 114129617) has the molecular formula C9H12ClF3N4 and a molecular weight of 268.67 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine
PubChem CID114129617
Molecular FormulaC9H12ClF3N4
Molecular Weight268.67 g/mol
Exact Mass268.07
IUPAC Name2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine
SMILESCc1nc(Cl)nc(NC(C)CC(F)(F)F)c1N
InChIInChI=1S/C9H12ClF3N4/c1-4(3-9(11,12)13)15-7-6(14)5(2)16-8(10)17-7/h4H,3,14H2,1-2H3,(H,15,16,17)
InChIKeySUDZVUCKRPRGQC-UHFFFAOYSA-N
XLogP2.77
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-methyl-4-N-propan-2-yl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
CID 114043728
methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 114043734
3-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-4-methoxybutan-1-ol
CID 114150856
2-chloro-6-methyl-4-N-(3-methylsulfinylbutyl)pyrimidine-4,5-diamine
CID 114043968
2-chloro-6-methyl-4-N-[[4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrimidine-4,5-diamine
CID 170641507
2-methyl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
CID 104854561
3-chloro-2-(4,4,4-trifluorobutan-2-ylamino)pyridine-4-carboxylic acid
CID 114131874
6-methyl-2-propan-2-yl-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
CID 113461550
4,6-dichloro-N-(4,4-difluorobutan-2-yl)-1,3,5-triazin-2-amine
CID 130632546
2-chloro-6-(4,4,4-trifluorobutan-2-ylamino)pyridine-4-carboxylic acid
CID 114131107
2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine
CID 114043935
2-chloro-6-methyl-4-N-[(2-methylcyclopentyl)methyl]pyrimidine-4,5-diamine
CID 114044015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine (CID 114129617) is 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine is Cc1nc(Cl)nc(NC(C)CC(F)(F)F)c1N.
What is the InChIKey of 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine?
The InChIKey is SUDZVUCKRPRGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N4/c1-4(3-9(11,12)13)15-7-6(14)5(2)16-8(10)17-7/h4H,3,14H2,1-2H3,(H,15,16,17).
What are the key properties of 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine?
2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine has a molecular weight of 268.67 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 114129617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).