6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide

C25H29N5O5 — CID 143601783

IUPAC6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(N)=O)Cc3ccc(COO)c(C)c3)ncn2)c1
InChIInChI=1S/C25H29N5O5/c1-17-8-19(6-7-20(17)15-35-33)12-30(14-24(26)31)13-21-10-23(29-16-28-21)25(32)27-11-18-4-3-5-22(9-18)34-2/h3-10,16,33H,11-15H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyAWWMLRIONFKCSS-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.20
Rot. Bonds12

About 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide

6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 143601783) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID143601783
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(CN(CC(N)=O)Cc3ccc(COO)c(C)c3)ncn2)c1
InChIInChI=1S/C25H29N5O5/c1-17-8-19(6-7-20(17)15-35-33)12-30(14-24(26)31)13-21-10-23(29-16-28-21)25(32)27-11-18-4-3-5-22(9-18)34-2/h3-10,16,33H,11-15H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyAWWMLRIONFKCSS-UHFFFAOYSA-N
XLogP2.20
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-[(2-amino-2-oxoethyl)-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 25005282
[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl] hydrogen carbonate
CID 69160390
5-(aminomethyl)-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 63724046
N-[(3-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51153757
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66377643
3-[[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 134006466
4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
tert-butyl 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 68874934
6-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 61028665
5-bromo-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 62954224
5-cyano-N-[(3-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 63717646
4-amino-5-N-[(3,4-dimethylphenyl)methyl]-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 46395418

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide (CID 143601783) is 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide is COc1cccc(CNC(=O)c2cc(CN(CC(N)=O)Cc3ccc(COO)c(C)c3)ncn2)c1.
What is the InChIKey of 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is AWWMLRIONFKCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-17-8-19(6-7-20(17)15-35-33)12-30(14-24(26)31)13-21-10-23(29-16-28-21)25(32)27-11-18-4-3-5-22(9-18)34-2/h3-10,16,33H,11-15H2,1-2H3,(H2,26,31)(H,27,32).
What are the key properties of 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 2.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-amino-2-oxoethyl)-[[4-(hydroperoxymethyl)-3-methylphenyl]methyl]amino]methyl]-N-[(3-methoxyphenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 143601783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).