2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine

C9H15F3N4 — CID 126756096

IUPAC2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine
SMILESCC[C@H](C)NC1=NC(N)C(C(F)(F)F)=CN1
InChIInChI=1S/C9H15F3N4/c1-3-5(2)15-8-14-4-6(7(13)16-8)9(10,11)12/h4-5,7H,3,13H2,1-2H3,(H2,14,15,16)/t5-,7?/m0/s1
InChIKeySYHCEUYPWHDZHH-DSEUIKHZSA-N
MW236.24 g/mol
LogP1.06
Rot. Bonds2

About 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine

2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine (PubChem CID 126756096) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine
PubChem CID126756096
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine
SMILESCC[C@H](C)NC1=NC(N)C(C(F)(F)F)=CN1
InChIInChI=1S/C9H15F3N4/c1-3-5(2)15-8-14-4-6(7(13)16-8)9(10,11)12/h4-5,7H,3,13H2,1-2H3,(H2,14,15,16)/t5-,7?/m0/s1
InChIKeySYHCEUYPWHDZHH-DSEUIKHZSA-N
XLogP1.06
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine (CID 126756096) is 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine is CC[C@H](C)NC1=NC(N)C(C(F)(F)F)=CN1.
What is the InChIKey of 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine?
The InChIKey is SYHCEUYPWHDZHH-DSEUIKHZSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-3-5(2)15-8-14-4-6(7(13)16-8)9(10,11)12/h4-5,7H,3,13H2,1-2H3,(H2,14,15,16)/t5-,7?/m0/s1.
What are the key properties of 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine?
2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine has a molecular weight of 236.24 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1,4-dihydropyrimidine-2,4-diamine is sourced from PubChem (CID 126756096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).