N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine

C20H17N5O2S — CID 22402328

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine
SMILESCc1ccc(-c2cnc(-n3ccnc3)nc2NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C20H17N5O2S/c1-13-2-5-18(28-13)15-10-23-20(25-7-6-21-11-25)24-19(15)22-9-14-3-4-16-17(8-14)27-12-26-16/h2-8,10-11H,9,12H2,1H3,(H,22,23,24)
InChIKeyVGDOBWREXYTIEW-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.04
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine (PubChem CID 22402328) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine
PubChem CID22402328
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine
SMILESCc1ccc(-c2cnc(-n3ccnc3)nc2NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C20H17N5O2S/c1-13-2-5-18(28-13)15-10-23-20(25-7-6-21-11-25)24-19(15)22-9-14-3-4-16-17(8-14)27-12-26-16/h2-8,10-11H,9,12H2,1H3,(H,22,23,24)
InChIKeyVGDOBWREXYTIEW-UHFFFAOYSA-N
XLogP4.04
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride
CID 22402342
N-[(4-chlorophenyl)methyl]-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride
CID 22402364
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide
CID 57093321
N-benzyl-2-imidazol-1-yl-5-methylpyrimidin-4-amine
CID 22080698
N-(furan-2-ylmethyl)-2-imidazol-1-yl-5-thiophen-2-ylpyrimidin-4-amine;hydrochloride
CID 22402376
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22487764
N-(1,3-benzodioxol-5-ylmethyl)-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 140996797
N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)-2-imidazol-1-yl-N-methylpyrimidin-4-amine
CID 54283001
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
CID 11532532
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 16657266
4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride
CID 68697142
6-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-N-methyl-5-(4-methylphenyl)pyrimidin-4-amine;hydrochloride
CID 67620047

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine (CID 22402328) is N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine is Cc1ccc(-c2cnc(-n3ccnc3)nc2NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine?
The InChIKey is VGDOBWREXYTIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-13-2-5-18(28-13)15-10-23-20(25-7-6-21-11-25)24-19(15)22-9-14-3-4-16-17(8-14)27-12-26-16/h2-8,10-11H,9,12H2,1H3,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine has a molecular weight of 391.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 22402328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).