4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine

C18H15ClN4O3 — CID 22542193

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine
SMILESCc1cc(Oc2ncnc(Nc3ccc4c(c3)OCO4)c2N)ccc1Cl
InChIInChI=1S/C18H15ClN4O3/c1-10-6-12(3-4-13(10)19)26-18-16(20)17(21-8-22-18)23-11-2-5-14-15(7-11)25-9-24-14/h2-8H,9,20H2,1H3,(H,21,22,23)
InChIKeyTVNDMHVSQZZFGE-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.29
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine

4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine (PubChem CID 22542193) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine
PubChem CID22542193
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine
SMILESCc1cc(Oc2ncnc(Nc3ccc4c(c3)OCO4)c2N)ccc1Cl
InChIInChI=1S/C18H15ClN4O3/c1-10-6-12(3-4-13(10)19)26-18-16(20)17(21-8-22-18)23-11-2-5-14-15(7-11)25-9-24-14/h2-8H,9,20H2,1H3,(H,21,22,23)
InChIKeyTVNDMHVSQZZFGE-UHFFFAOYSA-N
XLogP4.29
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chloro-3-methylphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148294
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540745
6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19153230
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19146563
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22542231
6-(4-chloro-3-methylphenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine
CID 22547316
4-(4-chloro-3-methylphenoxy)-6-hydrazinylpyrimidin-5-amine
CID 19150391
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543670
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540413
6-(4-chloro-3-methylphenoxy)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5-diamine
CID 19147139
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19146525

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine (CID 22542193) is 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine is Cc1cc(Oc2ncnc(Nc3ccc4c(c3)OCO4)c2N)ccc1Cl.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine?
The InChIKey is TVNDMHVSQZZFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-10-6-12(3-4-13(10)19)26-18-16(20)17(21-8-22-18)23-11-2-5-14-15(7-11)25-9-24-14/h2-8H,9,20H2,1H3,(H,21,22,23).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine has a molecular weight of 370.80 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 22542193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).