2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine

C13H18F4N4 — CID 167795597

IUPAC2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine
SMILESC[C@H]1CN(Cc2nccc(C(F)F)n2)CCN1CC(F)F
InChIInChI=1S/C13H18F4N4/c1-9-6-20(4-5-21(9)7-11(14)15)8-12-18-3-2-10(19-12)13(16)17/h2-3,9,11,13H,4-8H2,1H3/t9-/m0/s1
InChIKeyGTUGUPANNFAFFM-VIFPVBQESA-N
MW306.31 g/mol
LogP2.19
Rot. Bonds5

About 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine

2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine (PubChem CID 167795597) has the molecular formula C13H18F4N4 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine
PubChem CID167795597
Molecular FormulaC13H18F4N4
Molecular Weight306.31 g/mol
Exact Mass306.15
IUPAC Name2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine
SMILESC[C@H]1CN(Cc2nccc(C(F)F)n2)CCN1CC(F)F
InChIInChI=1S/C13H18F4N4/c1-9-6-20(4-5-21(9)7-11(14)15)8-12-18-3-2-10(19-12)13(16)17/h2-3,9,11,13H,4-8H2,1H3/t9-/m0/s1
InChIKeyGTUGUPANNFAFFM-VIFPVBQESA-N
XLogP2.19
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine?
The IUPAC name of 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine (CID 167795597) is 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine.
What is the SMILES notation for 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine?
The canonical SMILES for 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine is C[C@H]1CN(Cc2nccc(C(F)F)n2)CCN1CC(F)F.
What is the InChIKey of 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine?
The InChIKey is GTUGUPANNFAFFM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18F4N4/c1-9-6-20(4-5-21(9)7-11(14)15)8-12-18-3-2-10(19-12)13(16)17/h2-3,9,11,13H,4-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine?
2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine has a molecular weight of 306.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]methyl]-4-(difluoromethyl)pyrimidine is sourced from PubChem (CID 167795597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).