N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide

C23H25F2N5O4 — CID 4855640

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide
SMILESCN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C23H25F2N5O4/c1-28(12-16-8-10-17(11-9-16)34-22(24)25)14-18(31)29(2)19-20(26)30(23(33)27-21(19)32)13-15-6-4-3-5-7-15/h3-11,22H,12-14,26H2,1-2H3,(H,27,32,33)
InChIKeyJCQPLWFZISHSRB-UHFFFAOYSA-N
MW473.48 g/mol
LogP1.86
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide (PubChem CID 4855640) has the molecular formula C23H25F2N5O4 and a molecular weight of 473.48 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide
PubChem CID4855640
Molecular FormulaC23H25F2N5O4
Molecular Weight473.48 g/mol
Exact Mass473.19
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide
SMILESCN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C23H25F2N5O4/c1-28(12-16-8-10-17(11-9-16)34-22(24)25)14-18(31)29(2)19-20(26)30(23(33)27-21(19)32)13-15-6-4-3-5-7-15/h3-11,22H,12-14,26H2,1-2H3,(H,27,32,33)
InChIKeyJCQPLWFZISHSRB-UHFFFAOYSA-N
XLogP1.86
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(4-chlorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848050
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(3-fluorophenyl)methyl-methylamino]-N-methylacetamide
CID 4848053
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[methyl(2-methylprop-2-enyl)amino]acetamide
CID 8635399
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 55605012
(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide
CID 97289146
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-3-(4-methoxyphenyl)propanamide
CID 26069603
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetamide
CID 26429458
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 30871046

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide (CID 4855640) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide is CN(CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide?
The InChIKey is JCQPLWFZISHSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O4/c1-28(12-16-8-10-17(11-9-16)34-22(24)25)14-18(31)29(2)19-20(26)30(23(33)27-21(19)32)13-15-6-4-3-5-7-15/h3-11,22H,12-14,26H2,1-2H3,(H,27,32,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide has a molecular weight of 473.48 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-methylacetamide is sourced from PubChem (CID 4855640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).