N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide

C22H21F3N4O3 — CID 4790575

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide
SMILESCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21F3N4O3/c1-2-12-28(20(31)15-8-10-16(11-9-15)22(23,24)25)17-18(26)29(21(32)27-19(17)30)13-14-6-4-3-5-7-14/h3-11H,2,12-13,26H2,1H3,(H,27,30,32)
InChIKeyQIMJBPRTYNPNIO-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.24
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide (PubChem CID 4790575) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide
PubChem CID4790575
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide
SMILESCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H21F3N4O3/c1-2-12-28(20(31)15-8-10-16(11-9-15)22(23,24)25)17-18(26)29(21(32)27-19(17)30)13-14-6-4-3-5-7-14/h3-11H,2,12-13,26H2,1H3,(H,27,30,32)
InChIKeyQIMJBPRTYNPNIO-UHFFFAOYSA-N
XLogP3.24
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide (CID 4790575) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide is CCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide?
The InChIKey is QIMJBPRTYNPNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-2-12-28(20(31)15-8-10-16(11-9-15)22(23,24)25)17-18(26)29(21(32)27-19(17)30)13-14-6-4-3-5-7-14/h3-11H,2,12-13,26H2,1H3,(H,27,30,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide has a molecular weight of 446.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-propyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4790575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).