N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine

C27H35N5O2 — CID 46229735

IUPACN-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCCOc1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C
InChIInChI=1S/C27H35N5O2/c1-7-34-24-17-19(2)23(16-20(24)3)29-25-12-13-28-26(30-25)31-14-15-32(27(4,5)18-31)21-8-10-22(33-6)11-9-21/h8-13,16-17H,7,14-15,18H2,1-6H3,(H,28,29,30)
InChIKeyUCNRFSAPXDVXBW-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.35
Rot. Bonds7

About N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine

N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 46229735) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
PubChem CID46229735
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
SMILESCCOc1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C
InChIInChI=1S/C27H35N5O2/c1-7-34-24-17-19(2)23(16-20(24)3)29-25-12-13-28-26(30-25)31-14-15-32(27(4,5)18-31)21-8-10-22(33-6)11-9-21/h8-13,16-17H,7,14-15,18H2,1-6H3,(H,28,29,30)
InChIKeyUCNRFSAPXDVXBW-UHFFFAOYSA-N
XLogP5.35
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (CID 46229735) is N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is CCOc1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C.
What is the InChIKey of N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The InChIKey is UCNRFSAPXDVXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-7-34-24-17-19(2)23(16-20(24)3)29-25-12-13-28-26(30-25)31-14-15-32(27(4,5)18-31)21-8-10-22(33-6)11-9-21/h8-13,16-17H,7,14-15,18H2,1-6H3,(H,28,29,30).
What are the key properties of N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 461.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 46229735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).