N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide

C24H29N7O6 — CID 177479350

IUPACN-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide
SMILESCOc1ccc(C(c2c(/N=C/N(C)C)n(C)c(=O)n(C)c2=O)c2c(NC=O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H29N7O6/c1-27(2)12-25-19-17(21(33)30(5)23(35)28(19)3)16(14-8-10-15(37-7)11-9-14)18-20(26-13-32)29(4)24(36)31(6)22(18)34/h8-13,16H,1-7H3,(H,26,32)/b25-12+
InChIKeyPNDFOPQXAVRHRI-BRJLIKDPSA-N
MW511.54 g/mol
LogP-0.54
Rot. Bonds8

About N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide

N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide (PubChem CID 177479350) has the molecular formula C24H29N7O6 and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide.

Molecular Properties

Compound NameN-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide
PubChem CID177479350
Molecular FormulaC24H29N7O6
Molecular Weight511.54 g/mol
Exact Mass511.22
IUPAC NameN-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide
SMILESCOc1ccc(C(c2c(/N=C/N(C)C)n(C)c(=O)n(C)c2=O)c2c(NC=O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H29N7O6/c1-27(2)12-25-19-17(21(33)30(5)23(35)28(19)3)16(14-8-10-15(37-7)11-9-14)18-20(26-13-32)29(4)24(36)31(6)22(18)34/h8-13,16H,1-7H3,(H,26,32)/b25-12+
InChIKeyPNDFOPQXAVRHRI-BRJLIKDPSA-N
XLogP-0.54
TPSA141.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[2,2-dicyano-1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate
CID 101455197
6-amino-3-[(4-methoxyphenyl)methyl]-1-methylpyrimidine-2,4-dione;azane;methanol;N'-[1-[(4-methoxyphenyl)methyl]-3-methyl-2,6-dioxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate
CID 158662330
6-amino-5-[(4-methoxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione
CID 11033526
4-[(4-methoxyphenyl)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2-phenyl-1H-pyrazol-5-one
CID 95170126
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 84555569
N-[1-(4-methoxyphenyl)ethyl]formamide
CID 3115584
4-[[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 94811369
2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
N-(4-methoxyphenoxy)formamide
CID 174284253
N'-[2-(dimethylaminomethylideneamino)-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylmethanimidamide
CID 2767356
6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 25148573
(2S)-2-(4-methoxyphenyl)propanal
CID 11137473

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide?
The IUPAC name of N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide (CID 177479350) is N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide.
What is the SMILES notation for N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide?
The canonical SMILES for N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide is COc1ccc(C(c2c(/N=C/N(C)C)n(C)c(=O)n(C)c2=O)c2c(NC=O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide?
The InChIKey is PNDFOPQXAVRHRI-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H29N7O6/c1-27(2)12-25-19-17(21(33)30(5)23(35)28(19)3)16(14-8-10-15(37-7)11-9-14)18-20(26-13-32)29(4)24(36)31(6)22(18)34/h8-13,16H,1-7H3,(H,26,32)/b25-12+.
What are the key properties of N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide?
N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide has a molecular weight of 511.54 g/mol, XLogP of -0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[(E)-dimethylaminomethylideneamino]-1,3-dimethyl-2,6-dioxopyrimidin-5-yl]-(4-methoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]formamide is sourced from PubChem (CID 177479350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).