4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine

C13H17ClF3N3 — CID 62089059

IUPAC4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
SMILESCC(C)c1ncc(N(CC(F)(F)F)C2CC2)c(CCl)n1
InChIInChI=1S/C13H17ClF3N3/c1-8(2)12-18-6-11(10(5-14)19-12)20(9-3-4-9)7-13(15,16)17/h6,8-9H,3-5,7H2,1-2H3
InChIKeyFJQDQOQYIALCFV-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.87
Rot. Bonds5

About 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine

4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine (PubChem CID 62089059) has the molecular formula C13H17ClF3N3 and a molecular weight of 307.75 g/mol. Its IUPAC name is 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
PubChem CID62089059
Molecular FormulaC13H17ClF3N3
Molecular Weight307.75 g/mol
Exact Mass307.11
IUPAC Name4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
SMILESCC(C)c1ncc(N(CC(F)(F)F)C2CC2)c(CCl)n1
InChIInChI=1S/C13H17ClF3N3/c1-8(2)12-18-6-11(10(5-14)19-12)20(9-3-4-9)7-13(15,16)17/h6,8-9H,3-5,7H2,1-2H3
InChIKeyFJQDQOQYIALCFV-UHFFFAOYSA-N
XLogP3.87
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-2-propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 54332877
2-Propyl-4-(trifluoromethyl)pyrimidin-5-amine
CID 126974187
N,N-dipropyl-4-(trifluoromethyl)pyrimidin-5-amine
CID 172706958
4-(chloromethyl)-N,2-di(propan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62086377
4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62088161
4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62088881
4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62089060
N-ethyl-4-(methylaminomethyl)-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62281609
N-ethyl-4-(ethylaminomethyl)-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62281783
N-cyclopropyl-4-(methylaminomethyl)-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62281790
4-(methylaminomethyl)-N,2-di(propan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62283169
N-methyl-4-(methylaminomethyl)-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62283492

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine (CID 62089059) is 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine is CC(C)c1ncc(N(CC(F)(F)F)C2CC2)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The InChIKey is FJQDQOQYIALCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3/c1-8(2)12-18-6-11(10(5-14)19-12)20(9-3-4-9)7-13(15,16)17/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine has a molecular weight of 307.75 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine is sourced from PubChem (CID 62089059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).