N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine

C22H18ClN5O2 — CID 92567567

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine
SMILESCn1ccnc1-c1nc(NCc2ccc3c(c2)OCO3)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN5O2/c1-28-9-8-24-21(28)20-17(15-3-5-16(23)6-4-15)12-26-22(27-20)25-11-14-2-7-18-19(10-14)30-13-29-18/h2-10,12H,11,13H2,1H3,(H,25,26,27)
InChIKeyLWZSASHJXOOPKB-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.54
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine (PubChem CID 92567567) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine
PubChem CID92567567
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine
SMILESCn1ccnc1-c1nc(NCc2ccc3c(c2)OCO3)ncc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN5O2/c1-28-9-8-24-21(28)20-17(15-3-5-16(23)6-4-15)12-26-22(27-20)25-11-14-2-7-18-19(10-14)30-13-29-18/h2-10,12H,11,13H2,1H3,(H,25,26,27)
InChIKeyLWZSASHJXOOPKB-UHFFFAOYSA-N
XLogP4.54
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine (CID 92567567) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine is Cn1ccnc1-c1nc(NCc2ccc3c(c2)OCO3)ncc1-c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine?
The InChIKey is LWZSASHJXOOPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-28-9-8-24-21(28)20-17(15-3-5-16(23)6-4-15)12-26-22(27-20)25-11-14-2-7-18-19(10-14)30-13-29-18/h2-10,12H,11,13H2,1H3,(H,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine has a molecular weight of 419.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 92567567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).