N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine

C14H13N3O3 — CID 87516552

IUPACN-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2nccc(NC3=CCOO3)n2)cc1
InChIInChI=1S/C14H13N3O3/c1-18-11-4-2-10(3-5-11)14-15-8-6-12(17-14)16-13-7-9-19-20-13/h2-8H,9H2,1H3,(H,15,16,17)
InChIKeyQOGYBRRFDZLKEP-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.37
Rot. Bonds4

About N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine

N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine (PubChem CID 87516552) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine
PubChem CID87516552
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC NameN-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1ccc(-c2nccc(NC3=CCOO3)n2)cc1
InChIInChI=1S/C14H13N3O3/c1-18-11-4-2-10(3-5-11)14-15-8-6-12(17-14)16-13-7-9-19-20-13/h2-8H,9H2,1H3,(H,15,16,17)
InChIKeyQOGYBRRFDZLKEP-UHFFFAOYSA-N
XLogP2.37
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine (CID 87516552) is N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine is COc1ccc(-c2nccc(NC3=CCOO3)n2)cc1.
What is the InChIKey of N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is QOGYBRRFDZLKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-18-11-4-2-10(3-5-11)14-15-8-6-12(17-14)16-13-7-9-19-20-13/h2-8H,9H2,1H3,(H,15,16,17).
What are the key properties of N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine?
N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 271.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-dioxol-5-yl)-2-(4-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 87516552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).