N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine

C18H15N3O2 — CID 75384889

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine
SMILESc1ccc(-c2cncnc2NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15N3O2/c1-2-4-14(5-3-1)15-10-19-11-21-18(15)20-9-13-6-7-16-17(8-13)23-12-22-16/h1-8,10-11H,9,12H2,(H,19,20,21)
InChIKeyMPPCQPFDZNNHSJ-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.48
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine (PubChem CID 75384889) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine
PubChem CID75384889
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine
SMILESc1ccc(-c2cncnc2NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15N3O2/c1-2-4-14(5-3-1)15-10-19-11-21-18(15)20-9-13-6-7-16-17(8-13)23-12-22-16/h1-8,10-11H,9,12H2,(H,19,20,21)
InChIKeyMPPCQPFDZNNHSJ-UHFFFAOYSA-N
XLogP3.48
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-phenoxypyrimidine-4,5-diamine
CID 22542630
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22542555
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 53192864
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 22542643
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine
CID 133365752
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride
CID 22402342
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine (CID 75384889) is N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine is c1ccc(-c2cncnc2NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine?
The InChIKey is MPPCQPFDZNNHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-2-4-14(5-3-1)15-10-19-11-21-18(15)20-9-13-6-7-16-17(8-13)23-12-22-16/h1-8,10-11H,9,12H2,(H,19,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine has a molecular weight of 305.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-phenylpyrimidin-4-amine is sourced from PubChem (CID 75384889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).