4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine

C22H22N4O4 — CID 69128580

IUPAC4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3ccccc3[N+](=O)[O-])n2)cc1OC1CCCC1
InChIInChI=1S/C22H22N4O4/c1-29-20-11-10-15(14-21(20)30-16-6-2-3-7-16)17-12-13-23-22(24-17)25-18-8-4-5-9-19(18)26(27)28/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,23,24,25)
InChIKeyDBXSMXFWTRGZRE-UHFFFAOYSA-N
MW406.44 g/mol
LogP5.13
Rot. Bonds7

About 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine

4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine (PubChem CID 69128580) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine
PubChem CID69128580
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2ccnc(Nc3ccccc3[N+](=O)[O-])n2)cc1OC1CCCC1
InChIInChI=1S/C22H22N4O4/c1-29-20-11-10-15(14-21(20)30-16-6-2-3-7-16)17-12-13-23-22(24-17)25-18-8-4-5-9-19(18)26(27)28/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,23,24,25)
InChIKeyDBXSMXFWTRGZRE-UHFFFAOYSA-N
XLogP5.13
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine (CID 69128580) is 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine is COc1ccc(-c2ccnc(Nc3ccccc3[N+](=O)[O-])n2)cc1OC1CCCC1.
What is the InChIKey of 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine?
The InChIKey is DBXSMXFWTRGZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-29-20-11-10-15(14-21(20)30-16-6-2-3-7-16)17-12-13-23-22(24-17)25-18-8-4-5-9-19(18)26(27)28/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,23,24,25).
What are the key properties of 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine?
4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine has a molecular weight of 406.44 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentyloxy-4-methoxyphenyl)-N-(2-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 69128580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).