2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine

C16H21ClF3N7 — CID 165135254

IUPAC2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine
SMILESCNc1cnc(Cl)nc1NCC1CCN(c2nc(C(F)(F)F)cn2C)CC1
InChIInChI=1S/C16H21ClF3N7/c1-21-11-8-23-14(17)25-13(11)22-7-10-3-5-27(6-4-10)15-24-12(9-26(15)2)16(18,19)20/h8-10,21H,3-7H2,1-2H3,(H,22,23,25)
InChIKeyRAUFNDHMWNLMOL-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.25
Rot. Bonds5

About 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine

2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine (PubChem CID 165135254) has the molecular formula C16H21ClF3N7 and a molecular weight of 403.84 g/mol. Its IUPAC name is 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine
PubChem CID165135254
Molecular FormulaC16H21ClF3N7
Molecular Weight403.84 g/mol
Exact Mass403.15
IUPAC Name2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine
SMILESCNc1cnc(Cl)nc1NCC1CCN(c2nc(C(F)(F)F)cn2C)CC1
InChIInChI=1S/C16H21ClF3N7/c1-21-11-8-23-14(17)25-13(11)22-7-10-3-5-27(6-4-10)15-24-12(9-26(15)2)16(18,19)20/h8-10,21H,3-7H2,1-2H3,(H,22,23,25)
InChIKeyRAUFNDHMWNLMOL-UHFFFAOYSA-N
XLogP3.25
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine (CID 165135254) is 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine is CNc1cnc(Cl)nc1NCC1CCN(c2nc(C(F)(F)F)cn2C)CC1.
What is the InChIKey of 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine?
The InChIKey is RAUFNDHMWNLMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N7/c1-21-11-8-23-14(17)25-13(11)22-7-10-3-5-27(6-4-10)15-24-12(9-26(15)2)16(18,19)20/h8-10,21H,3-7H2,1-2H3,(H,22,23,25).
What are the key properties of 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine?
2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine has a molecular weight of 403.84 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-N-methyl-4-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 165135254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).