(2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate

C14H17N5O5 — CID 606790

IUPAC(2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(N)nc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C14H17N5O5/c1-21-7-4-6(5-8(22-2)9(7)23-3)13(20)24-10-11(15)18-14(17)19-12(10)16/h4-5H,1-3H3,(H6,15,16,17,18,19)
InChIKeyJPQMOHXMYMQELH-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.47
Rot. Bonds5

About (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate

(2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate (PubChem CID 606790) has the molecular formula C14H17N5O5 and a molecular weight of 335.32 g/mol. Its IUPAC name is (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate
PubChem CID606790
Molecular FormulaC14H17N5O5
Molecular Weight335.32 g/mol
Exact Mass335.12
IUPAC Name(2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(N)nc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C14H17N5O5/c1-21-7-4-6(5-8(22-2)9(7)23-3)13(20)24-10-11(15)18-14(17)19-12(10)16/h4-5H,1-3H3,(H6,15,16,17,18,19)
InChIKeyJPQMOHXMYMQELH-UHFFFAOYSA-N
XLogP0.47
TPSA157.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-[(4,6-Dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2570985
5-[3-(3,4,5-Trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine;hydrochloride
CID 44522586
5-[3-(3,4,5-Trimethoxyphenyl)propoxy]pyrimidine-2,4,6-triamine
CID 44522587
(4-Methyl-6-propan-2-ylpyrimidin-2-yl) 3,4,5-trimethoxybenzoate
CID 76323189
6-Methyl-5-[(3,4,5-trimethoxyphenyl)methoxy]pyrimidine-2,4-diamine
CID 13236597
2,4-Diamino-5-[3,4,5-trimethoxybenzoxy]pyrimidine
CID 606978
4,6-Diaminopyrimidin-5-yl 3,4,5-trimethoxybenzoate
CID 606990
(2,6-Diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate
CID 18695258
Methyl 4-[2-[2-amino-4-(butylamino)pyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate
CID 89966719
Methyl 3-methoxy-4-(pyrimidin-2-ylmethoxy)benzoate
CID 121407506
Methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate
CID 134569339
Methyl 4-[3-(2,4-diamino-6-methylpyrimidin-5-yl)oxypropoxy]benzoate
CID 137497491

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate (CID 606790) is (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(N)nc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is JPQMOHXMYMQELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5/c1-21-7-4-6(5-8(22-2)9(7)23-3)13(20)24-10-11(15)18-14(17)19-12(10)16/h4-5H,1-3H3,(H6,15,16,17,18,19).
What are the key properties of (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate?
(2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 335.32 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triaminopyrimidin-5-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 606790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).