4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine

C18H14ClN3O2 — CID 46172968

IUPAC4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
SMILESClc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H14ClN3O2/c19-14-4-1-12(2-5-14)10-21-18-20-8-7-15(22-18)13-3-6-16-17(9-13)24-11-23-16/h1-9H,10-11H2,(H,20,21,22)
InChIKeyFYRYKOQBRXRWER-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.14
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine

4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine (PubChem CID 46172968) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
PubChem CID46172968
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
SMILESClc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H14ClN3O2/c19-14-4-1-12(2-5-14)10-21-18-20-8-7-15(22-18)13-3-6-16-17(9-13)24-11-23-16/h1-9H,10-11H2,(H,20,21,22)
InChIKeyFYRYKOQBRXRWER-UHFFFAOYSA-N
XLogP4.14
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
ML315
CID 46926514
2-(1,3-benzodioxol-5-yl)-N-(3-pyridinylmethyl)-4-pyrimidinamine
CID 3234998
4-(benzo[d][1,3]dioxol-5-yl)-N-(3,5-dichlorobenzyl)pyrimidin-2-amine
CID 46926513
Benzo[1,3]dioxol-5-ylmethyl-quinazolin-4-yl-amine
CID 10356247
4-(1,3-Benzodioxol-5-yl)-2-methylpyrimidine
CID 1477776
5-(aminomethyl)-6-(2H-1,3-benzodioxol-5-yl)-2-phenylpyrimidin-4-amine
CID 10286494
4-(1,3-Benzodioxol-5-yl)-2-phenylpyrimidine
CID 1477775
5-(1,3-Benzodioxol-5-yl)-4-methyl-2-pyrimidinamine
CID 3346017
2-(1,3-Benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridine
CID 5190275
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine
CID 6610310
1-Benzo[1,3]dioxol-5-yl-2-[5-(4-chloro-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 12993020

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine (CID 46172968) is 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine is Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
The InChIKey is FYRYKOQBRXRWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c19-14-4-1-12(2-5-14)10-21-18-20-8-7-15(22-18)13-3-6-16-17(9-13)24-11-23-16/h1-9H,10-11H2,(H,20,21,22).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine has a molecular weight of 339.78 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 46172968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).