1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine

C14H16F3N3 — CID 122095841

IUPAC1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine
SMILESCN1CCCN=C1N[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H16F3N3/c1-20-4-2-3-18-14(20)19-12-7-9(12)8-5-10(15)13(17)11(16)6-8/h5-6,9,12H,2-4,7H2,1H3,(H,18,19)/t9-,12+/m0/s1
InChIKeyHYZUZJUDDZKTMC-JOYOIKCWSA-N
MW283.30 g/mol
LogP2.24
Rot. Bonds2

About 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine

1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine (PubChem CID 122095841) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine.

Molecular Properties

Compound Name1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine
PubChem CID122095841
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine
SMILESCN1CCCN=C1N[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H16F3N3/c1-20-4-2-3-18-14(20)19-12-7-9(12)8-5-10(15)13(17)11(16)6-8/h5-6,9,12H,2-4,7H2,1H3,(H,18,19)/t9-,12+/m0/s1
InChIKeyHYZUZJUDDZKTMC-JOYOIKCWSA-N
XLogP2.24
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine?
The IUPAC name of 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine (CID 122095841) is 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine.
What is the SMILES notation for 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine?
The canonical SMILES for 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine is CN1CCCN=C1N[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine?
The InChIKey is HYZUZJUDDZKTMC-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-20-4-2-3-18-14(20)19-12-7-9(12)8-5-10(15)13(17)11(16)6-8/h5-6,9,12H,2-4,7H2,1H3,(H,18,19)/t9-,12+/m0/s1.
What are the key properties of 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine?
1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine has a molecular weight of 283.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]-5,6-dihydro-4H-pyrimidin-2-amine is sourced from PubChem (CID 122095841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).