[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone

C29H29N5O2 — CID 122348394

IUPAC[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)n2)cc1
InChIInChI=1S/C29H29N5O2/c1-21-8-12-24(13-9-21)31-29-30-22(2)20-27(32-29)33-16-18-34(19-17-33)28(35)23-10-14-26(15-11-23)36-25-6-4-3-5-7-25/h3-15,20H,16-19H2,1-2H3,(H,30,31,32)
InChIKeyJNZSPYKHEBYSNS-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.59
Rot. Bonds6

About [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone (PubChem CID 122348394) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
PubChem CID122348394
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)n2)cc1
InChIInChI=1S/C29H29N5O2/c1-21-8-12-24(13-9-21)31-29-30-22(2)20-27(32-29)33-16-18-34(19-17-33)28(35)23-10-14-26(15-11-23)36-25-6-4-3-5-7-25/h3-15,20H,16-19H2,1-2H3,(H,30,31,32)
InChIKeyJNZSPYKHEBYSNS-UHFFFAOYSA-N
XLogP5.59
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122348444
(3-fluorophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047662
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122348391
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
(E)-3-(4-methoxyphenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122348442
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
(2,5-dichlorothiophen-3-yl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348487
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155

Frequently Asked Questions

What is the IUPAC name of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone?
The IUPAC name of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone (CID 122348394) is [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone?
The canonical SMILES for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)n2)cc1.
What is the InChIKey of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone?
The InChIKey is JNZSPYKHEBYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-21-8-12-24(13-9-21)31-29-30-22(2)20-27(32-29)33-16-18-34(19-17-33)28(35)23-10-14-26(15-11-23)36-25-6-4-3-5-7-25/h3-15,20H,16-19H2,1-2H3,(H,30,31,32).
What are the key properties of [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone?
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 479.58 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 122348394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).