(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine

C25H26FN5O — CID 121398055

IUPAC(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine
SMILESCc1ncoc1-c1ccc(CNC[C@H](C)NCc2ccc(-c3ncc(F)cn3)cc2)cc1
InChIInChI=1S/C25H26FN5O/c1-17(11-27-12-19-3-7-21(8-4-19)24-18(2)31-16-32-24)28-13-20-5-9-22(10-6-20)25-29-14-23(26)15-30-25/h3-10,14-17,27-28H,11-13H2,1-2H3/t17-/m0/s1
InChIKeyIFOBXGXHEXBUCE-KRWDZBQOSA-N
MW431.52 g/mol
LogP4.51
Rot. Bonds9

About (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine

(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine (PubChem CID 121398055) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine
PubChem CID121398055
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine
SMILESCc1ncoc1-c1ccc(CNC[C@H](C)NCc2ccc(-c3ncc(F)cn3)cc2)cc1
InChIInChI=1S/C25H26FN5O/c1-17(11-27-12-19-3-7-21(8-4-19)24-18(2)31-16-32-24)28-13-20-5-9-22(10-6-20)25-29-14-23(26)15-30-25/h3-10,14-17,27-28H,11-13H2,1-2H3/t17-/m0/s1
InChIKeyIFOBXGXHEXBUCE-KRWDZBQOSA-N
XLogP4.51
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine with MolForge

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Related Compounds

(2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine
CID 121405390
2-N-[[2-fluoro-4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]propane-1,2-diamine
CID 153465122
5-(4-ethylphenyl)-4-methyl-1,3-oxazole
CID 82125408
5-(3-fluorophenyl)-4-methyl-1,3-oxazole
CID 67982828
(2S)-1-N-[[2-fluoro-4-(5-fluoropyrimidin-2-yl)phenyl]methyl]propane-1,2-diamine
CID 175073722
N-[[2-(4-ethylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 55114017
formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine
CID 154907219
4-(5-fluoropyrimidin-2-yl)-N-methylaniline
CID 156821684
N-[(2R)-2-(ethylamino)propyl]-5-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 120651301
N-[[5-(5-fluoro-2-methylphenyl)-1,3-oxazol-4-yl]methyl]propan-2-amine
CID 79145836
N-[[4-(2,4-difluoro-5-methylphenyl)phenyl]methyl]propan-2-amine
CID 79732388
2-[4-[1-(disulfanyl)ethyl]phenyl]-5-fluoropyrimidine
CID 123572443

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine (CID 121398055) is (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine is Cc1ncoc1-c1ccc(CNC[C@H](C)NCc2ccc(-c3ncc(F)cn3)cc2)cc1.
What is the InChIKey of (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine?
The InChIKey is IFOBXGXHEXBUCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-17(11-27-12-19-3-7-21(8-4-19)24-18(2)31-16-32-24)28-13-20-5-9-22(10-6-20)25-29-14-23(26)15-30-25/h3-10,14-17,27-28H,11-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine?
(2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine has a molecular weight of 431.52 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[[4-(5-fluoropyrimidin-2-yl)phenyl]methyl]-1-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]propane-1,2-diamine is sourced from PubChem (CID 121398055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).