6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine

C14H16F2N4 — CID 95208759

IUPAC6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine
SMILESC[C@H](Nc1cc(CCN)ncn1)c1cc(F)cc(F)c1
InChIInChI=1S/C14H16F2N4/c1-9(10-4-11(15)6-12(16)5-10)20-14-7-13(2-3-17)18-8-19-14/h4-9H,2-3,17H2,1H3,(H,18,19,20)/t9-/m0/s1
InChIKeyWBKLWVCZHAVVSL-VIFPVBQESA-N
MW278.31 g/mol
LogP2.43
Rot. Bonds5

About 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine

6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine (PubChem CID 95208759) has the molecular formula C14H16F2N4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine
PubChem CID95208759
Molecular FormulaC14H16F2N4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine
SMILESC[C@H](Nc1cc(CCN)ncn1)c1cc(F)cc(F)c1
InChIInChI=1S/C14H16F2N4/c1-9(10-4-11(15)6-12(16)5-10)20-14-7-13(2-3-17)18-8-19-14/h4-9H,2-3,17H2,1H3,(H,18,19,20)/t9-/m0/s1
InChIKeyWBKLWVCZHAVVSL-VIFPVBQESA-N
XLogP2.43
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine (CID 95208759) is 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine is C[C@H](Nc1cc(CCN)ncn1)c1cc(F)cc(F)c1.
What is the InChIKey of 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine?
The InChIKey is WBKLWVCZHAVVSL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F2N4/c1-9(10-4-11(15)6-12(16)5-10)20-14-7-13(2-3-17)18-8-19-14/h4-9H,2-3,17H2,1H3,(H,18,19,20)/t9-/m0/s1.
What are the key properties of 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine?
6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine has a molecular weight of 278.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-N-[(1S)-1-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 95208759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).