N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

C16H16Cl2F3N5O — CID 21081184

IUPACN-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(NCc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C16H16Cl2F3N5O/c1-9(27)22-4-5-23-14-11(16(19,20)21)8-25-15(26-14)24-7-10-2-3-12(17)13(18)6-10/h2-3,6,8H,4-5,7H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyVIPNIHQSDFUZHU-UHFFFAOYSA-N
MW422.24 g/mol
LogP3.96
Rot. Bonds7

About N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 21081184) has the molecular formula C16H16Cl2F3N5O and a molecular weight of 422.24 g/mol. Its IUPAC name is N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID21081184
Molecular FormulaC16H16Cl2F3N5O
Molecular Weight422.24 g/mol
Exact Mass421.07
IUPAC NameN-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(NCc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C16H16Cl2F3N5O/c1-9(27)22-4-5-23-14-11(16(19,20)21)8-25-15(26-14)24-7-10-2-3-12(17)13(18)6-10/h2-3,6,8H,4-5,7H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyVIPNIHQSDFUZHU-UHFFFAOYSA-N
XLogP3.96
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 21081184) is N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(NCc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is VIPNIHQSDFUZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2F3N5O/c1-9(27)22-4-5-23-14-11(16(19,20)21)8-25-15(26-14)24-7-10-2-3-12(17)13(18)6-10/h2-3,6,8H,4-5,7H2,1H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 422.24 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(3,4-dichlorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 21081184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).