1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride

C25H22ClF4N5 — CID 70023989

IUPAC1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride
SMILESCl.NC(CCNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)c1ccccc1F
InChIInChI=1S/C25H21F4N5.ClH/c26-21-7-2-1-6-19(21)22(30)10-13-32-24-33-15-20(23(34-24)16-8-11-31-12-9-16)17-4-3-5-18(14-17)25(27,28)29;/h1-9,11-12,14-15,22H,10,13,30H2,(H,32,33,34);1H
InChIKeyUTQVQCNUTIORDK-UHFFFAOYSA-N
MW503.93 g/mol
LogP6.29
Rot. Bonds7

About 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride

1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride (PubChem CID 70023989) has the molecular formula C25H22ClF4N5 and a molecular weight of 503.93 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride
PubChem CID70023989
Molecular FormulaC25H22ClF4N5
Molecular Weight503.93 g/mol
Exact Mass503.15
IUPAC Name1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride
SMILESCl.NC(CCNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)c1ccccc1F
InChIInChI=1S/C25H21F4N5.ClH/c26-21-7-2-1-6-19(21)22(30)10-13-32-24-33-15-20(23(34-24)16-8-11-31-12-9-16)17-4-3-5-18(14-17)25(27,28)29;/h1-9,11-12,14-15,22H,10,13,30H2,(H,32,33,34);1H
InChIKeyUTQVQCNUTIORDK-UHFFFAOYSA-N
XLogP6.29
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.93
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride?
The IUPAC name of 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride (CID 70023989) is 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride is Cl.NC(CCNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride?
The InChIKey is UTQVQCNUTIORDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5.ClH/c26-21-7-2-1-6-19(21)22(30)10-13-32-24-33-15-20(23(34-24)16-8-11-31-12-9-16)17-4-3-5-18(14-17)25(27,28)29;/h1-9,11-12,14-15,22H,10,13,30H2,(H,32,33,34);1H.
What are the key properties of 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride?
1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride has a molecular weight of 503.93 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 70023989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).