2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C20H18Cl2F3N5 — CID 21080626

IUPAC2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(CCCc1ccncc1)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H18Cl2F3N5/c1-30(10-2-3-13-6-8-26-9-7-13)18-15(20(23,24)25)12-27-19(29-18)28-14-4-5-16(21)17(22)11-14/h4-9,11-12H,2-3,10H2,1H3,(H,27,28,29)
InChIKeyOKYGWPGJECCYTQ-UHFFFAOYSA-N
MW456.30 g/mol
LogP6.01
Rot. Bonds7

About 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 21080626) has the molecular formula C20H18Cl2F3N5 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID21080626
Molecular FormulaC20H18Cl2F3N5
Molecular Weight456.30 g/mol
Exact Mass455.09
IUPAC Name2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(CCCc1ccncc1)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C20H18Cl2F3N5/c1-30(10-2-3-13-6-8-26-9-7-13)18-15(20(23,24)25)12-27-19(29-18)28-14-4-5-16(21)17(22)11-14/h4-9,11-12H,2-3,10H2,1H3,(H,27,28,29)
InChIKeyOKYGWPGJECCYTQ-UHFFFAOYSA-N
XLogP6.01
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 21080626) is 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN(CCCc1ccncc1)c1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OKYGWPGJECCYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N5/c1-30(10-2-3-13-6-8-26-9-7-13)18-15(20(23,24)25)12-27-19(29-18)28-14-4-5-16(21)17(22)11-14/h4-9,11-12H,2-3,10H2,1H3,(H,27,28,29).
What are the key properties of 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 456.30 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(3-pyridin-4-ylpropyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 21080626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).