N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine

C15H22F3N3 — CID 79959524

IUPACN-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine
SMILESCc1nc(CCC(F)(F)F)nc(C)c1CCCNC1CC1
InChIInChI=1S/C15H22F3N3/c1-10-13(4-3-9-19-12-5-6-12)11(2)21-14(20-10)7-8-15(16,17)18/h12,19H,3-9H2,1-2H3
InChIKeyHVFCSWGOTYHKSM-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.27
Rot. Bonds7

About N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine

N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine (PubChem CID 79959524) has the molecular formula C15H22F3N3 and a molecular weight of 301.36 g/mol. Its IUPAC name is N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine
PubChem CID79959524
Molecular FormulaC15H22F3N3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC NameN-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine
SMILESCc1nc(CCC(F)(F)F)nc(C)c1CCCNC1CC1
InChIInChI=1S/C15H22F3N3/c1-10-13(4-3-9-19-12-5-6-12)11(2)21-14(20-10)7-8-15(16,17)18/h12,19H,3-9H2,1-2H3
InChIKeyHVFCSWGOTYHKSM-UHFFFAOYSA-N
XLogP3.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine?
The IUPAC name of N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine (CID 79959524) is N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine.
What is the SMILES notation for N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine?
The canonical SMILES for N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine is Cc1nc(CCC(F)(F)F)nc(C)c1CCCNC1CC1.
What is the InChIKey of N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine?
The InChIKey is HVFCSWGOTYHKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3/c1-10-13(4-3-9-19-12-5-6-12)11(2)21-14(20-10)7-8-15(16,17)18/h12,19H,3-9H2,1-2H3.
What are the key properties of N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine?
N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine has a molecular weight of 301.36 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4,6-dimethyl-2-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propyl]cyclopropanamine is sourced from PubChem (CID 79959524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).