2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide

C27H32F3N5 — CID 145056664

IUPAC2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(CCc3ccc(CCC)cc3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C27H32F3N5/c1-2-4-18-6-8-19(9-7-18)10-11-20-12-13-21(17-22(20)27(28,29)30)23-14-15-33-25(34-23)24-5-3-16-35(24)26(31)32/h6-9,12-14,17,24H,2-5,10-11,15-16H2,1H3,(H3,31,32)(H,33,34)
InChIKeyDIBNDLRTYHVIPV-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.14
Rot. Bonds7

About 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide

2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 145056664) has the molecular formula C27H32F3N5 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
PubChem CID145056664
Molecular FormulaC27H32F3N5
Molecular Weight483.58 g/mol
Exact Mass483.26
IUPAC Name2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(CCc3ccc(CCC)cc3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C27H32F3N5/c1-2-4-18-6-8-19(9-7-18)10-11-20-12-13-21(17-22(20)27(28,29)30)23-14-15-33-25(34-23)24-5-3-16-35(24)26(31)32/h6-9,12-14,17,24H,2-5,10-11,15-16H2,1H3,(H3,31,32)(H,33,34)
InChIKeyDIBNDLRTYHVIPV-UHFFFAOYSA-N
XLogP5.14
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide (CID 145056664) is 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(CCc3ccc(CCC)cc3)c(C(F)(F)F)c2)N1.
What is the InChIKey of 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is DIBNDLRTYHVIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5/c1-2-4-18-6-8-19(9-7-18)10-11-20-12-13-21(17-22(20)27(28,29)30)23-14-15-33-25(34-23)24-5-3-16-35(24)26(31)32/h6-9,12-14,17,24H,2-5,10-11,15-16H2,1H3,(H3,31,32)(H,33,34).
What are the key properties of 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 483.58 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145056664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).