6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine

C11H14ClF3N4 — CID 138684399

IUPAC6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1N[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C11H14ClF3N4/c12-9-8(16)10(18-5-17-9)19-7-3-1-2-6(4-7)11(13,14)15/h5-7H,1-4,16H2,(H,17,18,19)/t6-,7-/m0/s1
InChIKeyGYORXUUDJZSSAX-BQBZGAKWSA-N
MW294.71 g/mol
LogP3.25
Rot. Bonds2

About 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine

6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine (PubChem CID 138684399) has the molecular formula C11H14ClF3N4 and a molecular weight of 294.71 g/mol. Its IUPAC name is 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine
PubChem CID138684399
Molecular FormulaC11H14ClF3N4
Molecular Weight294.71 g/mol
Exact Mass294.09
IUPAC Name6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1N[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C11H14ClF3N4/c12-9-8(16)10(18-5-17-9)19-7-3-1-2-6(4-7)11(13,14)15/h5-7H,1-4,16H2,(H,17,18,19)/t6-,7-/m0/s1
InChIKeyGYORXUUDJZSSAX-BQBZGAKWSA-N
XLogP3.25
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine (CID 138684399) is 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1N[C@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine?
The InChIKey is GYORXUUDJZSSAX-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H14ClF3N4/c12-9-8(16)10(18-5-17-9)19-7-3-1-2-6(4-7)11(13,14)15/h5-7H,1-4,16H2,(H,17,18,19)/t6-,7-/m0/s1.
What are the key properties of 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine has a molecular weight of 294.71 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 138684399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).