(2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine

C25H26N6 — CID 121405390

IUPAC(2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine
SMILESC[C@@H](CNCc1ccc(-c2ncccn2)cc1)NCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C25H26N6/c1-19(31-18-21-6-10-23(11-7-21)25-29-14-3-15-30-25)16-26-17-20-4-8-22(9-5-20)24-27-12-2-13-28-24/h2-15,19,26,31H,16-18H2,1H3/t19-/m0/s1
InChIKeyNTRMWPIVPVDKSB-IBGZPJMESA-N
MW410.53 g/mol
LogP3.87
Rot. Bonds9

About (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine

(2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine (PubChem CID 121405390) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine
PubChem CID121405390
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name(2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine
SMILESC[C@@H](CNCc1ccc(-c2ncccn2)cc1)NCc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C25H26N6/c1-19(31-18-21-6-10-23(11-7-21)25-29-14-3-15-30-25)16-26-17-20-4-8-22(9-5-20)24-27-12-2-13-28-24/h2-15,19,26,31H,16-18H2,1H3/t19-/m0/s1
InChIKeyNTRMWPIVPVDKSB-IBGZPJMESA-N
XLogP3.87
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
1-N-[(4-phenylphenyl)methyl]propane-1,2-diamine
CID 24936247
formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine
CID 154907219
1-N-ethyl-2-N-(pyridazin-4-ylmethyl)propane-1,2-diamine
CID 104670189
N-[[2-(4-ethylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 55114017
1-N-propyl-2-N-(pyrimidin-2-ylmethyl)propane-1,2-diamine
CID 114553098
N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride
CID 17291451
(2R)-N-benzyl-1-pyridin-2-ylpropan-2-amine
CID 125422187
N-[(4-pyridin-3-ylphenyl)methyl]propan-2-amine
CID 54911631
3-[(4-phenylphenyl)methylamino]butan-1-ol
CID 78998247
N-[(4-phenylphenyl)methyl]pent-4-en-2-amine
CID 115633215

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine (CID 121405390) is (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine is C[C@@H](CNCc1ccc(-c2ncccn2)cc1)NCc1ccc(-c2ncccn2)cc1.
What is the InChIKey of (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine?
The InChIKey is NTRMWPIVPVDKSB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N6/c1-19(31-18-21-6-10-23(11-7-21)25-29-14-3-15-30-25)16-26-17-20-4-8-22(9-5-20)24-27-12-2-13-28-24/h2-15,19,26,31H,16-18H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine?
(2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine has a molecular weight of 410.53 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 121405390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).