(1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine

C18H17FN4 — CID 97238486

IUPAC(1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine
SMILESCN(Cc1ccncc1)[C@@H](c1ccc(F)cc1)c1ncccn1
InChIInChI=1S/C18H17FN4/c1-23(13-14-7-11-20-12-8-14)17(18-21-9-2-10-22-18)15-3-5-16(19)6-4-15/h2-12,17H,13H2,1H3/t17-/m0/s1
InChIKeyIAFHYOBNVHAXHP-KRWDZBQOSA-N
MW308.36 g/mol
LogP3.23
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine

(1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine (PubChem CID 97238486) has the molecular formula C18H17FN4 and a molecular weight of 308.36 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine
PubChem CID97238486
Molecular FormulaC18H17FN4
Molecular Weight308.36 g/mol
Exact Mass308.14
IUPAC Name(1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine
SMILESCN(Cc1ccncc1)[C@@H](c1ccc(F)cc1)c1ncccn1
InChIInChI=1S/C18H17FN4/c1-23(13-14-7-11-20-12-8-14)17(18-21-9-2-10-22-18)15-3-5-16(19)6-4-15/h2-12,17H,13H2,1H3/t17-/m0/s1
InChIKeyIAFHYOBNVHAXHP-KRWDZBQOSA-N
XLogP3.23
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine?
The IUPAC name of (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine (CID 97238486) is (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine is CN(Cc1ccncc1)[C@@H](c1ccc(F)cc1)c1ncccn1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine?
The InChIKey is IAFHYOBNVHAXHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17FN4/c1-23(13-14-7-11-20-12-8-14)17(18-21-9-2-10-22-18)15-3-5-16(19)6-4-15/h2-12,17H,13H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine?
(1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine has a molecular weight of 308.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-pyrimidin-2-ylmethanamine is sourced from PubChem (CID 97238486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).