N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C13H15ClFN3 — CID 120671120

IUPACN-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFc1cc([C@@H]2C[C@H]2NC2=NCCCN2)ccc1Cl
InChIInChI=1S/C13H15ClFN3/c14-10-3-2-8(6-11(10)15)9-7-12(9)18-13-16-4-1-5-17-13/h2-3,6,9,12H,1,4-5,7H2,(H2,16,17,18)/t9-,12+/m0/s1
InChIKeyUGUBRWGANJNLEV-JOYOIKCWSA-N
MW267.73 g/mol
LogP2.27
Rot. Bonds2

About N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 120671120) has the molecular formula C13H15ClFN3 and a molecular weight of 267.73 g/mol. Its IUPAC name is N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID120671120
Molecular FormulaC13H15ClFN3
Molecular Weight267.73 g/mol
Exact Mass267.09
IUPAC NameN-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFc1cc([C@@H]2C[C@H]2NC2=NCCCN2)ccc1Cl
InChIInChI=1S/C13H15ClFN3/c14-10-3-2-8(6-11(10)15)9-7-12(9)18-13-16-4-1-5-17-13/h2-3,6,9,12H,1,4-5,7H2,(H2,16,17,18)/t9-,12+/m0/s1
InChIKeyUGUBRWGANJNLEV-JOYOIKCWSA-N
XLogP2.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.73
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 120671120) is N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Fc1cc([C@@H]2C[C@H]2NC2=NCCCN2)ccc1Cl.
What is the InChIKey of N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is UGUBRWGANJNLEV-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H15ClFN3/c14-10-3-2-8(6-11(10)15)9-7-12(9)18-13-16-4-1-5-17-13/h2-3,6,9,12H,1,4-5,7H2,(H2,16,17,18)/t9-,12+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 267.73 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 120671120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).