N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C20H27N5O4 — CID 23480104

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc(N3CCCC(C)C3)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H27N5O4/c1-14-5-4-10-24(12-14)20-18(25(26)27)19(22-13-23-20)21-9-8-15-6-7-16(28-2)17(11-15)29-3/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,21,22,23)
InChIKeyRLACNINPBPWTNM-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.29
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23480104) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23480104
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc(N3CCCC(C)C3)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H27N5O4/c1-14-5-4-10-24(12-14)20-18(25(26)27)19(22-13-23-20)21-9-8-15-6-7-16(28-2)17(11-15)29-3/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,21,22,23)
InChIKeyRLACNINPBPWTNM-UHFFFAOYSA-N
XLogP3.29
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23480104) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is COc1ccc(CCNc2ncnc(N3CCCC(C)C3)c2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is RLACNINPBPWTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-14-5-4-10-24(12-14)20-18(25(26)27)19(22-13-23-20)21-9-8-15-6-7-16(28-2)17(11-15)29-3/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,21,22,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 401.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23480104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).