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

C29H39N5O2 — CID 46229737

IUPACN-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-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(C)C
InChIInChI=1S/C29H39N5O2/c1-8-36-26-17-21(4)25(18-24(26)20(2)3)31-27-13-14-30-28(32-27)33-15-16-34(29(5,6)19-33)22-9-11-23(35-7)12-10-22/h9-14,17-18,20H,8,15-16,19H2,1-7H3,(H,30,31,32)
InChIKeyVNDPXVQUPZITOZ-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.16
Rot. Bonds8

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

N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 46229737) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
PubChem CID46229737
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC NameN-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-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(C)C
InChIInChI=1S/C29H39N5O2/c1-8-36-26-17-21(4)25(18-24(26)20(2)3)31-27-13-14-30-28(32-27)33-15-16-34(29(5,6)19-33)22-9-11-23(35-7)12-10-22/h9-14,17-18,20H,8,15-16,19H2,1-7H3,(H,30,31,32)
InChIKeyVNDPXVQUPZITOZ-UHFFFAOYSA-N
XLogP6.16
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.16
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-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine (CID 46229737) is N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-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(C)C.
What is the InChIKey of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
The InChIKey is VNDPXVQUPZITOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-8-36-26-17-21(4)25(18-24(26)20(2)3)31-27-13-14-30-28(32-27)33-15-16-34(29(5,6)19-33)22-9-11-23(35-7)12-10-22/h9-14,17-18,20H,8,15-16,19H2,1-7H3,(H,30,31,32).
What are the key properties of N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine?
N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 489.66 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 46229737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).