5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine

C9H12ClF3N4O — CID 100648077

IUPAC5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine
SMILESC[C@H](COCC(F)(F)F)Nc1ncnc(N)c1Cl
InChIInChI=1S/C9H12ClF3N4O/c1-5(2-18-3-9(11,12)13)17-8-6(10)7(14)15-4-16-8/h4-5H,2-3H2,1H3,(H3,14,15,16,17)/t5-/m1/s1
InChIKeySCADYRQMMYKGTQ-RXMQYKEDSA-N
MW284.67 g/mol
LogP2.09
Rot. Bonds5

About 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine

5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine (PubChem CID 100648077) has the molecular formula C9H12ClF3N4O and a molecular weight of 284.67 g/mol. Its IUPAC name is 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine
PubChem CID100648077
Molecular FormulaC9H12ClF3N4O
Molecular Weight284.67 g/mol
Exact Mass284.07
IUPAC Name5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine
SMILESC[C@H](COCC(F)(F)F)Nc1ncnc(N)c1Cl
InChIInChI=1S/C9H12ClF3N4O/c1-5(2-18-3-9(11,12)13)17-8-6(10)7(14)15-4-16-8/h4-5H,2-3H2,1H3,(H3,14,15,16,17)/t5-/m1/s1
InChIKeySCADYRQMMYKGTQ-RXMQYKEDSA-N
XLogP2.09
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.67
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine (CID 100648077) is 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine is C[C@H](COCC(F)(F)F)Nc1ncnc(N)c1Cl.
What is the InChIKey of 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine?
The InChIKey is SCADYRQMMYKGTQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12ClF3N4O/c1-5(2-18-3-9(11,12)13)17-8-6(10)7(14)15-4-16-8/h4-5H,2-3H2,1H3,(H3,14,15,16,17)/t5-/m1/s1.
What are the key properties of 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine?
5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine has a molecular weight of 284.67 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 100648077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).