2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid

C23H20N6O4 — CID 90694917

IUPAC2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1nc(Oc2ccc3ccccc3c2)nc(C(N)C(=O)O)n1
InChIInChI=1S/C23H20N6O4/c1-13-6-2-5-9-17(13)25-22(32)28-21-26-19(18(24)20(30)31)27-23(29-21)33-16-11-10-14-7-3-4-8-15(14)12-16/h2-12,18H,24H2,1H3,(H,30,31)(H2,25,26,27,28,29,32)
InChIKeyBMARMJBTXKIMRB-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.85
Rot. Bonds6

About 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid

2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid (PubChem CID 90694917) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid
PubChem CID90694917
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1nc(Oc2ccc3ccccc3c2)nc(C(N)C(=O)O)n1
InChIInChI=1S/C23H20N6O4/c1-13-6-2-5-9-17(13)25-22(32)28-21-26-19(18(24)20(30)31)27-23(29-21)33-16-11-10-14-7-3-4-8-15(14)12-16/h2-12,18H,24H2,1H3,(H,30,31)(H2,25,26,27,28,29,32)
InChIKeyBMARMJBTXKIMRB-UHFFFAOYSA-N
XLogP3.85
TPSA152.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-2-[4-[(4-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid
CID 91086227
1-(4-chloro-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl)-3-(2-methoxyphenyl)urea
CID 11212355
3-[(3,4-dimethoxyphenyl)methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]amino]propanoic acid
CID 11365598
1-(2-methylphenyl)-3-pyrimidin-2-ylurea
CID 6477188
[2-(2-methylanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843327
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
N-(2-methylphenyl)naphthalene-2-carboxamide
CID 790563
(3-methyl-2-naphthalen-2-yloxyphenyl)methanamine
CID 107105912
(2S)-N-(2,3-dimethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 93486668
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
1-(2,4-diethoxypyrimidin-5-yl)-3-(2-methylphenyl)urea
CID 71807618
(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
CID 90803234

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid?
The IUPAC name of 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid (CID 90694917) is 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid?
The canonical SMILES for 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid is Cc1ccccc1NC(=O)Nc1nc(Oc2ccc3ccccc3c2)nc(C(N)C(=O)O)n1.
What is the InChIKey of 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid?
The InChIKey is BMARMJBTXKIMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-13-6-2-5-9-17(13)25-22(32)28-21-26-19(18(24)20(30)31)27-23(29-21)33-16-11-10-14-7-3-4-8-15(14)12-16/h2-12,18H,24H2,1H3,(H,30,31)(H2,25,26,27,28,29,32).
What are the key properties of 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid?
2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid has a molecular weight of 444.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-[(2-methylphenyl)carbamoylamino]-6-naphthalen-2-yloxy-1,3,5-triazin-2-yl]acetic acid is sourced from PubChem (CID 90694917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).